About methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71655075) has the molecular formula C24H20F5N3O4
and a molecular weight of 509.43 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 71655075 |
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| Molecular Formula | C24H20F5N3O4 |
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| Molecular Weight | 509.43 g/mol |
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| Exact Mass | 509.14 |
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| IUPAC Name | methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-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(F)cc2F)nc(C(F)(F)F)c1C |
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| InChI | InChI=1S/C24H20F5N3O4/c1-13-20(24(27,28)29)31-23(30-19-9-8-15(25)10-18(19)26)32-21(13)36-11-14-6-4-5-7-16(14)17(12-34-2)22(33)35-3/h4-10,12H,11H2,1-3H3,(H,30,31,32)/b17-12+ |
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| InChIKey | FIYMMSOHUIFRMT-SFQUDFHCSA-N |
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| XLogP | 5.56 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.43 |
| LogP ≤ 5 | 5.56 |
| 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-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71655075) is methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(F)cc2F)nc(C(F)(F)F)c1C.
What is the InChIKey of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is FIYMMSOHUIFRMT-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H20F5N3O4/c1-13-20(24(27,28)29)31-23(30-19-9-8-15(25)10-18(19)26)32-21(13)36-11-14-6-4-5-7-16(14)17(12-34-2)22(33)35-3/h4-10,12H,11H2,1-3H3,(H,30,31,32)/b17-12+.
What are the key properties of methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 509.43 g/mol, XLogP of 5.56, 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-(2,4-difluoroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71655075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).