About methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71655073) has the molecular formula C24H21ClF3N3O4
and a molecular weight of 507.90 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 71655073 |
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| Molecular Formula | C24H21ClF3N3O4 |
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| Molecular Weight | 507.90 g/mol |
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| Exact Mass | 507.12 |
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| IUPAC Name | methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| SMILES | CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)cc2)nc(C(F)(F)F)c1C |
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| InChI | InChI=1S/C24H21ClF3N3O4/c1-14-20(24(26,27)28)30-23(29-17-10-8-16(25)9-11-17)31-21(14)35-12-15-6-4-5-7-18(15)19(13-33-2)22(32)34-3/h4-11,13H,12H2,1-3H3,(H,29,30,31)/b19-13+ |
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| InChIKey | GCBAUBYPOZAQJS-CPNJWEJPSA-N |
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| XLogP | 5.94 |
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| TPSA | 82.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.90 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71655073) is methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)cc2)nc(C(F)(F)F)c1C.
What is the InChIKey of methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is GCBAUBYPOZAQJS-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4/c1-14-20(24(26,27)28)30-23(29-17-10-8-16(25)9-11-17)31-21(14)35-12-15-6-4-5-7-18(15)19(13-33-2)22(32)34-3/h4-11,13H,12H2,1-3H3,(H,29,30,31)/b19-13+.
What are the key properties of methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 507.90 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(4-chloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71655073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).