Showing Compound Pyrimethanil (FDB011136)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:29 UTC

Update date

2018-05-28 23:29:37 UTC

Primary ID

FDB011136

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pyrimethanil

Description

Pyrimethanil belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on Pyrimethanil.

CAS Number

53112-28-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Anilino-4,6-dimethylpyrimidine	ChEBI
4,6-Dimethyl-N-phenyl-2-pyrimidinamine	ChEBI
N-(4,6-Dimethylpyrimidin-2-yl)aniline	ChEBI
4,6-Dimethyl-N-phenylpyrimidin-2-amine	HMDB
Mythos	HMDB
Pyrimethanil, bsi	HMDB
Scala	HMDB
sn 100309	HMDB
ZK 100309	HMDB
2-Pyrimidinamine, 4,6-dimethyl-N-phenyl-	biospider
4,6-dimethyl-N-phenyl-2-pyrimidinamine	biospider
4,6-dimethyl-N-phenylpyrimidin-2-amine	biospider
Pyrimethanil	biospider
Pyrimethanil [iso]	biospider
Pyrimethanil, BSI	db_source
SN 100309	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.34 m³·mol⁻¹	ChemAxon
Polarizability	22.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H13N3

IUPAC name

4,6-dimethyl-N-phenylpyrimidin-2-amine

InChI Identifier

InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

InChI Key

ZLIBICFPKPWGIZ-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

Average Molecular Weight

199.2517

Monoisotopic Molecular Weight

199.110947431

Classification

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:8674 )
secondary amino compound (CHEBI:8674 )
anilinopyrimidine fungicide (CHEBI:8674 )
Pyrimidine fungicides (C11180 )

Ontology

Nutrient

Environmental role:

Environmental contaminant

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 72.34%; H 6.58%; N 21.09%	DFC
Melting Point	Mp 88-89°	DFC
Boiling Point	Not Available
Experimental Water Solubility	pH 6.1]
Experimental logP	pH 6.1]
Experimental pKa	3.52
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Pyrimethanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-1900000000-4b0cb7339929ffa02ac8	Spectrum
Predicted GC-MS	Pyrimethanil, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pyrimethanil, 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-ITFT , positive	splash10-0udi-0090000000-7ca5cc1b1c35b22f7dc3	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-83ad88f41cf4bc843614	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-4e103d8f4058e6462671	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-644a67080dfe74d55e41	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0290000000-88a9aeb5cea06df01de0	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0ue9-2970000000-83af0d0c39c56882d466	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-4910000000-88591601e20138eee183	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-83ad88f41cf4bc843614	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-53514b314176957dfd9e	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-9209a4ea27b42fbd221f	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0290000000-b59daab4e3eaa8c87409	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0ue9-3970000000-f99b2b63a753e63a865b	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-3910000000-ef2eca1e1127cb490584	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0090000000-5e02939e6276fab09964	Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-3910000000-b25fba0c5f6d45c0b811	Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ue9-2970000000-668498f0440254ebd7f7	Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-8900000000-2d941a45b5a99164825d	Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-6930000000-1c12aac163cd0d9a024c	Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-6930000000-4e92f134cdb6c19ec7e5	Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ue9-2970000000-b05e78d8060a737c01b4	Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-0190000000-da6f723ae0077787abbe	Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-8900000000-b0cc6b017b6cb68fe8d5	Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-4e103d8f4058e6462671	Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0090000000-93f62b0b3b6c0742d803	Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-83ad88f41cf4bc843614	Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33135

CRC / DFC (Dictionary of Food Compounds) ID

FZW06-F:FZW09-I

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

Food	Content Range	Average	Reference
Food			Reference

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 Pyrimethanil (FDB011136)

Structure for FDB011136 (Pyrimethanil)