Showing Compound 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine (FDB011269)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:33 UTC

Update date

2018-05-28 22:27:00 UTC

Primary ID

FDB011269

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine

Description

6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine, also known as 4-deethylatrazine or 2-amino-4-chloro-6-(isopropylamino)-S-triazine, belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. Based on a literature review a significant number of articles have been published on 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine.

CAS Number

6190-65-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1-methylethyl)-	biospider
2-amino-4-chloro-6-(isopropylamino)-1,3,5-Triazine	HMDB
2-Amino-4-chloro-6-(isopropylamino)-1,3,5-triazine	db_source
2-Amino-4-chloro-6-(isopropylamino)-S-triazine	ChEBI
2-amino-4-chloro-6-(isopropylamino)-s-triazine	biospider
2-amino-4-chloro-6-isopropylamino-1,3,5-Triazine	HMDB
2-Amino-4-chloro-6-isopropylamino-1,3,5-triazine	biospider
2-amino-4-isopropylamino-6-chloro-S-Triazine	HMDB
2-Amino-4-isopropylamino-6-chloro-S-triazine	biospider
2-Chloro-4-amino-6-(isopropylamino)-S-triazine	ChEBI

Showing 1 to 10 of 38 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.97 m³·mol⁻¹	ChemAxon
Polarizability	18.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10ClN5

IUPAC name

6-chloro-N2-(propan-2-yl)-1,3,5-triazine-2,4-diamine

InChI Identifier

InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

InChI Key

DFWFIQKMSFGDCQ-UHFFFAOYSA-N

Isomeric SMILES

CC(C)NC1=NC(N)=NC(Cl)=N1

Average Molecular Weight

187.63

Monoisotopic Molecular Weight

187.062473052

Classification

Description

Belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

1,3,5-triazine-2,4-diamines

Alternative Parents

Substituents

2,4-diamine-s-triazine
Chloro-s-triazine
Halo-s-triazine
Secondary aliphatic/aromatic amine
N-aliphatic s-triazine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:28212 )
chloro-1,3,5-triazine (CHEBI:28212 )
a small molecule (CPD-801 )

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	1.51	FINIZIO,A ET AL. (1991)
Experimental pKa	Not Available
Experimental Water Solubility	3.2 mg/mL at 22 oC	MILLS,MS & THURMAN,EM (1994A)
Isoelectric point	Not Available
Mass Composition	C 38.41%; H 5.37%; Cl 18.89%; N 37.33%	DFC
Melting Point	Mp 135-137°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dv-3900000000-97171d45abd08d1a876b	Spectrum
Predicted GC-MS	6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-a10e57f26b5da207d59e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-29da628c248e20134739	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-2e878924f07af412fe05	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-dbfa7d338ff24901a6b5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0900000000-dd3f9784a7c2f80c135d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-33467dd77dc04d00d92a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-31358f7bbca666070739	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000j-0900000000-8e924227cb10c3fcad3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-1900000000-29f6efe3081359b4e4a7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-3900000000-c3b65d177ae8ddb1e082	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0v01-6900000000-32caa26c637e0192e9d1	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-d6d8f3c113e2efdb5217	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0900000000-f84cd9e77492f49cddeb	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000j-0900000000-a1e150d527eb85f822de	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-1900000000-7c82d8c174a2f4a83036	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-3900000000-a434dfae34b0098b51b6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0v01-6900000000-e67f8e31b224c6d852f3	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0900000000-51b22d4d60f3abf48532	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0900000000-2290849e684fc9795ece	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-2288219c30d78e285c22	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1900000000-02c2f6e43828e21115c4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9200000000-d391a363aa3433451abe	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1900000000-d500dcbf4d09b6eb1174	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-7900000000-9db2cb0a8f4f012357a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ktf-8900000000-c9bf1eba1347ea112565	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

28212

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33249

CRC / DFC (Dictionary of Food Compounds) ID

GZK09-L:GMB71-S

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine (FDB011269)

Structure for FDB011269 (6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine)