Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:15:31 UTC |
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Update Date | 2023-02-21 17:28:49 UTC |
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HMDB ID | HMDB0041565 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,7-Dihydro-2-methylthieno[3,4-d]pyrimidine |
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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. |
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Structure | InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3 |
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Synonyms | Value | Source |
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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 |
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Chemical Formula | C7H8N2S |
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Average Molecular Weight | 152.22 |
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Monoisotopic Molecular Weight | 152.04081944 |
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IUPAC Name | 2-methyl-5H,7H-thieno[3,4-d]pyrimidine |
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Traditional Name | 2-methyl-5H,7H-thieno[3,4-d]pyrimidine |
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CAS Registry Number | 36267-71-7 |
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SMILES | CC1=NC2=C(CSC2)C=N1 |
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InChI Identifier | InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3 |
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InChI Key | XSUYIZJJKIKWFN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thienopyrimidines |
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Sub Class | Not Available |
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Direct Parent | Thienopyrimidines |
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Alternative Parents | |
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Substituents | - Thienopyrimidine
- Pyrimidine
- Heteroaromatic compound
- Azacycle
- Dialkylthioether
- Thioether
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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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 SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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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 SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 |
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