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 23:11:49 UTC |
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Update Date | 2021-09-26 22:55:02 UTC |
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HMDB ID | HMDB0246161 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate |
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Description | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. Based on a literature review very few articles have been published on (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 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 | CCOC(=O)C1=CN=C(N=C1NCC1=CC(Cl)=C(OC)C=C1)N1CCCC1CO InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24) |
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Synonyms | Value | Source |
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(S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylic acid | Generator |
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Chemical Formula | C20H25ClN4O4 |
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Average Molecular Weight | 420.89 |
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Monoisotopic Molecular Weight | 420.156433 |
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IUPAC Name | ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate |
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Traditional Name | ethyl 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)C1=CN=C(N=C1NCC1=CC(Cl)=C(OC)C=C1)N1CCCC1CO |
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InChI Identifier | InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24) |
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InChI Key | NUTJUOHYJBWTSH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Pyrimidinecarboxylic acids |
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Alternative Parents | |
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Substituents | - Pyrimidine-5-carboxylic acid
- Phenoxy compound
- Anisole
- Methoxybenzene
- Dialkylarylamine
- Benzylamine
- Phenol ether
- Alkyl aryl ether
- Aminopyrimidine
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Imidolactam
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Pyrrolidine
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Azacycle
- Organohalogen compound
- Primary alcohol
- Amine
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 195.256 | 30932474 | DeepCCS | [M-H]- | 192.543 | 30932474 | DeepCCS | [M-2H]- | 227.216 | 30932474 | DeepCCS | [M+Na]+ | 202.417 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate,2TMS,isomer #1 | CCOC(=O)C1=CN=C(N2CCCC2CO[Si](C)(C)C)N=C1N(CC1=CC=C(OC)C(Cl)=C1)[Si](C)(C)C | 3392.2 | Semi standard non polar | 33892256 | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate,2TMS,isomer #1 | CCOC(=O)C1=CN=C(N2CCCC2CO[Si](C)(C)C)N=C1N(CC1=CC=C(OC)C(Cl)=C1)[Si](C)(C)C | 3170.0 | Standard non polar | 33892256 | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate,2TMS,isomer #1 | CCOC(=O)C1=CN=C(N2CCCC2CO[Si](C)(C)C)N=C1N(CC1=CC=C(OC)C(Cl)=C1)[Si](C)(C)C | 4307.9 | Standard polar | 33892256 | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate,2TBDMS,isomer #1 | CCOC(=O)C1=CN=C(N2CCCC2CO[Si](C)(C)C(C)(C)C)N=C1N(CC1=CC=C(OC)C(Cl)=C1)[Si](C)(C)C(C)(C)C | 3688.2 | Semi standard non polar | 33892256 | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate,2TBDMS,isomer #1 | CCOC(=O)C1=CN=C(N2CCCC2CO[Si](C)(C)C(C)(C)C)N=C1N(CC1=CC=C(OC)C(Cl)=C1)[Si](C)(C)C(C)(C)C | 3585.5 | Standard non polar | 33892256 | (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate,2TBDMS,isomer #1 | CCOC(=O)C1=CN=C(N2CCCC2CO[Si](C)(C)C(C)(C)C)N=C1N(CC1=CC=C(OC)C(Cl)=C1)[Si](C)(C)C(C)(C)C | 4390.9 | 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 - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-056s-3109000000-583a9b2605bc09129cee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 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 - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 10V, Positive-QTOF | splash10-00di-0103900000-a732388f735f3e165056 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 20V, Positive-QTOF | splash10-0a6r-0709200000-d3bae7f6be4e7c3bcfe0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 40V, Positive-QTOF | splash10-056r-0903000000-425ca8eec6f3450f1660 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 10V, Negative-QTOF | splash10-014i-1014900000-c4743fea6488129dbaf0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 20V, Negative-QTOF | splash10-015a-0149200000-fd0df7943899312f6566 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrimidine-5-carboxylate 40V, Negative-QTOF | splash10-000x-6941000000-fc1e764005f368ccb315 | 2021-10-12 | Wishart Lab | View Spectrum |
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