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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:15:31 UTC

Update Date

2023-02-21 17:28:49 UTC

HMDB ID

HMDB0041565

Secondary Accession Numbers

HMDB41565

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-5,7-dihydrothieno(3,4-D)pyrimidine	HMDB
2-Methyl-5,7-dihydrothieno[3,4-D]pyrimidine	HMDB
5,7-dihydro-2-Methyl-thieno(3,4-D)pyrimidine	HMDB
5,7-dihydro-2-methylthieno(3,4-D)Pyrimidine	HMDB
FEMA 3338	HMDB

Chemical Formula

C₇H₈N₂S

Average Molecular Weight

152.22

Monoisotopic Molecular Weight

152.04081944

IUPAC Name

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

Traditional Name

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

CAS Registry Number

36267-71-7

SMILES

CC1=NC2=C(CSC2)C=N1

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

Chemical Taxonomy

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

Cellular substructure

Extracellular (HMDB: HMDB0041565)
Cytoplasm (HMDB: HMDB0041565)

Source

Exogenous

Exogenous (HMDB: HMDB0041565)

Food

Food (HMDB: HMDB0041565)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041565)

Biological role

Nutrient (HMDB: HMDB0041565)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64.5 - 65 °C	Not Available
Boiling Point	280.00 to 281.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	2.812 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	131.582	31661259
DarkChem	[M-H]-	128.499	31661259
DeepCCS	[M+H]+	129.596	30932474
DeepCCS	[M-H]-	125.768	30932474
DeepCCS	[M-2H]-	163.168	30932474
DeepCCS	[M+Na]+	138.519	30932474
AllCCS	[M+H]+	129.1	32859911
AllCCS	[M+H-H2O]+	124.4	32859911
AllCCS	[M+NH4]+	133.4	32859911
AllCCS	[M+Na]+	134.7	32859911
AllCCS	[M-H]-	131.4	32859911
AllCCS	[M+Na-2H]-	132.7	32859911
AllCCS	[M+HCOO]-	134.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.95 minutes	32390414
Predicted by Siyang on May 30, 2022	8.9931 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	46.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	863.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	313.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	101.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	573.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	163.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	677.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	157.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1006.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	212.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	224.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine	CC1=NC2=C(CSC2)C=N1	2114.5	Standard polar	33892256
5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine	CC1=NC2=C(CSC2)C=N1	1333.9	Standard non polar	33892256
5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine	CC1=NC2=C(CSC2)C=N1	1407.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-2900000000-2474de04133f8444b981	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 10V, Positive-QTOF	splash10-0udi-0900000000-f6b8a53870c07c0a2e75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 20V, Positive-QTOF	splash10-0udi-0900000000-9819704a57b38b49c4ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 40V, Positive-QTOF	splash10-08i9-6900000000-a063ca9f92d029e7ac00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 10V, Negative-QTOF	splash10-0udi-0900000000-3504fcdb5dc65eb2ace3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 20V, Negative-QTOF	splash10-0udi-1900000000-b278a607d9cf01e1b7c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 40V, Negative-QTOF	splash10-000i-4900000000-514cde59921747f51737	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 10V, Positive-QTOF	splash10-0udi-2900000000-57620acde88986802656	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 20V, Positive-QTOF	splash10-0udi-0900000000-5b56ad2ab5e55d64664d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 40V, Positive-QTOF	splash10-014l-9300000000-2446811585bd4c107985	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 10V, Negative-QTOF	splash10-0udi-0900000000-eedac6a369762f424a1e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 20V, Negative-QTOF	splash10-0zfr-0900000000-e06c79dfaf7b4a5ed992	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine 40V, Negative-QTOF	splash10-052s-3900000000-f7fd8cb746ee60746af2	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021555

KNApSAcK ID

Not Available

Chemspider ID

55809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61951

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035901

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine (HMDB0041565)

MOL for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

3D MOL for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

3D SDF for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

3D-SDF for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

PDB for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

3D PDB for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

SMILES for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

INCHI for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

Structure for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

3D Structure for HMDB0041565 (5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra