Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 13:13:01 UTC |
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Update Date | 2021-09-26 23:07:50 UTC |
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HMDB ID | HMDB0254071 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Lexibulin |
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Description | Lexibulin belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review a small amount of articles have been published on Lexibulin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lexibulin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lexibulin 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 | CCCC(NC1=NC(=NC=C1C)C1=CC(OC)=C(NC(=O)NCC)C=C1)C1=CN=CC=C1 InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30) |
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Synonyms | Not Available |
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Chemical Formula | C24H30N6O2 |
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Average Molecular Weight | 434.544 |
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Monoisotopic Molecular Weight | 434.24302423 |
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IUPAC Name | 3-ethyl-1-[2-methoxy-4-(5-methyl-4-{[1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea |
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Traditional Name | 3-ethyl-1-[2-methoxy-4-(5-methyl-4-{[1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea |
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CAS Registry Number | Not Available |
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SMILES | CCCC(NC1=NC(=NC=C1C)C1=CC(OC)=C(NC(=O)NCC)C=C1)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30) |
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InChI Key | MTJHLONVHHPNSI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
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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 | N-phenylureas |
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Direct Parent | N-phenylureas |
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Alternative Parents | |
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Substituents | - N-phenylurea
- Methoxyaniline
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Aminopyrimidine
- Secondary aliphatic/aromatic amine
- Imidolactam
- Pyrimidine
- Pyridine
- Heteroaromatic compound
- Urea
- Organoheterocyclic compound
- Secondary amine
- Azacycle
- Ether
- Amine
- Organonitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | | Show more...
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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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Lexibulin,1TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)NCC)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3824.1 | Semi standard non polar | 33892256 | Lexibulin,1TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)NCC)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3297.0 | Standard non polar | 33892256 | Lexibulin,1TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)NCC)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 5090.1 | Standard polar | 33892256 | Lexibulin,1TMS,isomer #2 | CCCC(NC1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3736.4 | Semi standard non polar | 33892256 | Lexibulin,1TMS,isomer #2 | CCCC(NC1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3397.7 | Standard non polar | 33892256 | Lexibulin,1TMS,isomer #2 | CCCC(NC1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 5002.1 | Standard polar | 33892256 | Lexibulin,1TMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3888.0 | Semi standard non polar | 33892256 | Lexibulin,1TMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3568.8 | Standard non polar | 33892256 | Lexibulin,1TMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 5295.7 | Standard polar | 33892256 | Lexibulin,2TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3550.6 | Semi standard non polar | 33892256 | Lexibulin,2TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3227.6 | Standard non polar | 33892256 | Lexibulin,2TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 4640.6 | Standard polar | 33892256 | Lexibulin,2TMS,isomer #2 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3672.1 | Semi standard non polar | 33892256 | Lexibulin,2TMS,isomer #2 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3327.0 | Standard non polar | 33892256 | Lexibulin,2TMS,isomer #2 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 4906.6 | Standard polar | 33892256 | Lexibulin,2TMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3655.7 | Semi standard non polar | 33892256 | Lexibulin,2TMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3497.4 | Standard non polar | 33892256 | Lexibulin,2TMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 4721.2 | Standard polar | 33892256 | Lexibulin,3TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3517.3 | Semi standard non polar | 33892256 | Lexibulin,3TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 3292.4 | Standard non polar | 33892256 | Lexibulin,3TMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C | 4410.2 | Standard polar | 33892256 | Lexibulin,1TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)NCC)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 4028.4 | Semi standard non polar | 33892256 | Lexibulin,1TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)NCC)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 3496.8 | Standard non polar | 33892256 | Lexibulin,1TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)NCC)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 5092.9 | Standard polar | 33892256 | Lexibulin,1TBDMS,isomer #2 | CCCC(NC1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3936.4 | Semi standard non polar | 33892256 | Lexibulin,1TBDMS,isomer #2 | CCCC(NC1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3606.1 | Standard non polar | 33892256 | Lexibulin,1TBDMS,isomer #2 | CCCC(NC1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 4994.2 | Standard polar | 33892256 | Lexibulin,1TBDMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 4093.4 | Semi standard non polar | 33892256 | Lexibulin,1TBDMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3708.1 | Standard non polar | 33892256 | Lexibulin,1TBDMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 5235.7 | Standard polar | 33892256 | Lexibulin,2TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 3861.6 | Semi standard non polar | 33892256 | Lexibulin,2TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 3617.9 | Standard non polar | 33892256 | Lexibulin,2TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)NCC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 4692.4 | Standard polar | 33892256 | Lexibulin,2TBDMS,isomer #2 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 4004.0 | Semi standard non polar | 33892256 | Lexibulin,2TBDMS,isomer #2 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 3692.6 | Standard non polar | 33892256 | Lexibulin,2TBDMS,isomer #2 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(NC(=O)N(CC)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 4902.1 | Standard polar | 33892256 | Lexibulin,2TBDMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 4012.7 | Semi standard non polar | 33892256 | Lexibulin,2TBDMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 3832.2 | Standard non polar | 33892256 | Lexibulin,2TBDMS,isomer #3 | CCCC(NC1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)C1=CC=CN=C1 | 4784.9 | Standard polar | 33892256 | Lexibulin,3TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 4015.3 | Semi standard non polar | 33892256 | Lexibulin,3TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 3833.9 | Standard non polar | 33892256 | Lexibulin,3TBDMS,isomer #1 | CCCC(C1=CC=CN=C1)N(C1=NC(C2=CC=C(N(C(=O)N(CC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C2)=NC=C1C)[Si](C)(C)C(C)(C)C | 4557.3 | Standard polar | 33892256 |
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