Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:29:00 UTC |
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Update Date | 2021-09-26 22:51:59 UTC |
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HMDB ID | HMDB0244317 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile |
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Description | 4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Based on a literature review very few articles have been published on 4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(7-hydroxy-6,7-dihydro-5h-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1CCC2=C1N=CN=C2NC1=CC=C(C=C1)C#N InChI=1S/C14H12N4O/c15-7-9-1-3-10(4-2-9)18-14-11-5-6-12(19)13(11)16-8-17-14/h1-4,8,12,19H,5-6H2,(H,16,17,18) |
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Synonyms | Value | Source |
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4-(4-Cyanophenyl)amino-6,7-dihydro-7-hydroxy-5H-cyclopenta(D)pyrimidine | MeSH |
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Chemical Formula | C14H12N4O |
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Average Molecular Weight | 252.277 |
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Monoisotopic Molecular Weight | 252.101111022 |
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IUPAC Name | 4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile |
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Traditional Name | 4-({7-hydroxy-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)benzonitrile |
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CAS Registry Number | Not Available |
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SMILES | OC1CCC2=C1N=CN=C2NC1=CC=C(C=C1)C#N |
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InChI Identifier | InChI=1S/C14H12N4O/c15-7-9-1-3-10(4-2-9)18-14-11-5-6-12(19)13(11)16-8-17-14/h1-4,8,12,19H,5-6H2,(H,16,17,18) |
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InChI Key | YKTSVZRWKHWINV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzonitriles |
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Direct Parent | Benzonitriles |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- Benzonitrile
- Aminopyrimidine
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- Alcohol
- 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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,2TMS,isomer #1 | C[Si](C)(C)OC1CCC2=C1N=CN=C2N(C1=CC=C(C#N)C=C1)[Si](C)(C)C | 2519.0 | Semi standard non polar | 33892256 | 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,2TMS,isomer #1 | C[Si](C)(C)OC1CCC2=C1N=CN=C2N(C1=CC=C(C#N)C=C1)[Si](C)(C)C | 2559.4 | Standard non polar | 33892256 | 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,2TMS,isomer #1 | C[Si](C)(C)OC1CCC2=C1N=CN=C2N(C1=CC=C(C#N)C=C1)[Si](C)(C)C | 3655.8 | Standard polar | 33892256 | 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC2=C1N=CN=C2N(C1=CC=C(C#N)C=C1)[Si](C)(C)C(C)(C)C | 2929.9 | Semi standard non polar | 33892256 | 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC2=C1N=CN=C2N(C1=CC=C(C#N)C=C1)[Si](C)(C)C(C)(C)C | 3069.1 | Standard non polar | 33892256 | 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCC2=C1N=CN=C2N(C1=CC=C(C#N)C=C1)[Si](C)(C)C(C)(C)C | 3725.0 | Standard polar | 33892256 |
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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 - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-00yi-2290000000-534ddf95e74453bf04e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile 10V, Positive-QTOF | splash10-0udi-0090000000-9945f5f478c9df199565 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile 20V, Positive-QTOF | splash10-0udi-0090000000-35e5079f55c6109d5315 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile 40V, Positive-QTOF | splash10-00bi-0970000000-2eecef41709478e31fd0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile 10V, Negative-QTOF | splash10-0udi-0090000000-d9ca062d41f14d56b5fd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile 20V, Negative-QTOF | splash10-0udi-0090000000-7f723b6d2e6d761db399 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile 40V, Negative-QTOF | splash10-00m0-3940000000-6162c6bfde5deb88b894 | 2021-10-12 | Wishart Lab | View Spectrum |
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