About methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71655004) has the molecular formula C24H22F3N3O4
and a molecular weight of 473.45 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 71655004 |
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| Molecular Formula | C24H22F3N3O4 |
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| Molecular Weight | 473.45 g/mol |
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| Exact Mass | 473.16 |
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| IUPAC Name | methyl (E)-2-[2-[[2-anilino-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(Nc2ccccc2)nc(C(F)(F)F)c1C |
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| InChI | InChI=1S/C24H22F3N3O4/c1-15-20(24(25,26)27)29-23(28-17-10-5-4-6-11-17)30-21(15)34-13-16-9-7-8-12-18(16)19(14-32-2)22(31)33-3/h4-12,14H,13H2,1-3H3,(H,28,29,30)/b19-14+ |
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| InChIKey | ZOBBLEGCDHEVPG-XMHGGMMESA-N |
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| XLogP | 5.29 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.45 |
| LogP ≤ 5 | 5.29 |
| 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-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71655004) is methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccccc2)nc(C(F)(F)F)c1C.
What is the InChIKey of methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is ZOBBLEGCDHEVPG-XMHGGMMESA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-15-20(24(25,26)27)29-23(28-17-10-5-4-6-11-17)30-21(15)34-13-16-9-7-8-12-18(16)19(14-32-2)22(31)33-3/h4-12,14H,13H2,1-3H3,(H,28,29,30)/b19-14+.
What are the key properties of methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 473.45 g/mol, XLogP of 5.29, 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-anilino-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71655004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).