Showing Compound 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine (FDB021555)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:46 UTC

Update date

2018-05-29 01:51:52 UTC

Primary ID

FDB021555

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine

Description

5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine is a chip, corn, and popcorn tasting compound. Based on a literature review very few articles have been published on 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine.

CAS Number

36267-71-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl-5,7-dihydrothieno(3,4-D)pyrimidine	HMDB
2-Methyl-5,7-dihydrothieno(3,4-d)pyrimidine	biospider
2-Methyl-5,7-dihydrothieno[3,4-D]pyrimidine	HMDB
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidine	biospider
5,7-dihydro-2-Methyl-thieno(3,4-D)pyrimidine	HMDB
5,7-dihydro-2-methylthieno(3,4-D)Pyrimidine	HMDB
5,7-Dihydro-2-methylthieno(3,4-d)pyrimidine	biospider
FEMA 3338	HMDB
Thieno(3,4-d)pyrimidine, 5,7-dihydro-2-methyl-	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	7.17 g/L	ALOGPS
logP	0.95	ALOGPS
logP	0.95	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.02 m³·mol⁻¹	ChemAxon
Polarizability	16.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H8N2S

IUPAC name

2-methyl-5H,7H-thieno[3,4-d]pyrimidine

InChI Identifier

InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3

InChI Key

XSUYIZJJKIKWFN-UHFFFAOYSA-N

Isomeric SMILES

CC1=NC2=C(CSC2)C=N1

Average Molecular Weight

152.22

Monoisotopic Molecular Weight

152.04081944

Classification

Description

Belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyrimidines

Sub Class

Not Available

Direct Parent

Thienopyrimidines

Alternative Parents

Substituents

Thienopyrimidine
Pyrimidine
Heteroaromatic compound
Azacycle
Dialkylthioether
Thioether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

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	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 55.23%; H 5.30%; N 18.40%; S 21.07%	DFC
Melting Point	Mp 64.5-65°	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	5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zfr-2900000000-2474de04133f8444b981	Spectrum
Predicted GC-MS	5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-f6b8a53870c07c0a2e75	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-9819704a57b38b49c4ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08i9-6900000000-a063ca9f92d029e7ac00	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-3504fcdb5dc65eb2ace3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-b278a607d9cf01e1b7c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-4900000000-514cde59921747f51737	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-57620acde88986802656	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-5b56ad2ab5e55d64664d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9300000000-2446811585bd4c107985	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-eedac6a369762f424a1e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0900000000-e06c79dfaf7b4a5ed992	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052s-3900000000-f7fd8cb746ee60746af2	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55809

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61951

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41565

CRC / DFC (Dictionary of Food Compounds) ID

PBP51-A:PBP51-A

EAFUS ID

921

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

rw1035901

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

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Flavor	Citations
chip	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
popcorn	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
taco	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.