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

Record Information
Version1.0
Creation date2010-04-08 22:15:46 UTC
Update date2018-05-29 01:51:52 UTC
Primary IDFDB021555
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine
Description5,7-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 Number36267-71-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl-5,7-dihydrothieno(3,4-D)pyrimidineHMDB
2-Methyl-5,7-dihydrothieno[3,4-D]pyrimidineHMDB
5,7-dihydro-2-Methyl-thieno(3,4-D)pyrimidineHMDB
5,7-dihydro-2-methylthieno(3,4-D)PyrimidineHMDB
FEMA 3338HMDB
2-Methyl-5,7-dihydrothieno(3,4-d)pyrimidinebiospider
2-methyl-5,7-dihydrothieno[3,4-d]pyrimidinebiospider
5,7-Dihydro-2-methylthieno(3,4-d)pyrimidinebiospider
Thieno(3,4-d)pyrimidine, 5,7-dihydro-2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility7.17 g/LALOGPS
logP0.95ALOGPS
logP0.95ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)2.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.02 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8N2S
IUPAC name2-methyl-5H,7H-thieno[3,4-d]pyrimidine
InChI IdentifierInChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3
InChI KeyXSUYIZJJKIKWFN-UHFFFAOYSA-N
Isomeric SMILESCC1=NC2=C(CSC2)C=N1
Average Molecular Weight152.22
Monoisotopic Molecular Weight152.04081944
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyrimidines
Sub ClassNot Available
Direct ParentThienopyrimidines
Alternative Parents
Substituents
  • Thienopyrimidine
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Dialkylthioether
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.23%; H 5.30%; N 18.40%; S 21.07%DFC
Melting PointMp 64.5-65°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zfr-2900000000-2474de04133f8444b981Spectrum
Predicted GC-MS5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-f6b8a53870c07c0a2e752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-9819704a57b38b49c4ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i9-6900000000-a063ca9f92d029e7ac002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3504fcdb5dc65eb2ace32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-b278a607d9cf01e1b7c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4900000000-514cde59921747f517372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-57620acde889868026562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-5b56ad2ab5e55d64664d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9300000000-2446811585bd4c1079852021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-eedac6a369762f424a1e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0900000000-e06c79dfaf7b4a5ed9922021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052s-3900000000-f7fd8cb746ee60746af22021-09-25View Spectrum
NMRNot Available
ChemSpider ID55809
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61951
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41565
CRC / DFC (Dictionary of Food Compounds) IDPBP51-A:PBP51-A
EAFUS ID921
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035901
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
taco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
popcorn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference