About 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide
1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683465) has the molecular formula C28H21ClFN5O4
and a molecular weight of 545.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide |
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| PubChem CID | 118683465 |
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| Molecular Formula | C28H21ClFN5O4 |
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| Molecular Weight | 545.96 g/mol |
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| Exact Mass | 545.13 |
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| IUPAC Name | 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide |
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| SMILES | O=C(NCc1ccco1)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O |
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| InChI | InChI=1S/C28H21ClFN5O4/c29-19-8-6-18(7-9-19)16-35-17-23(26(36)31-15-22-3-2-14-38-22)27(37)34-28(35)32-20-10-12-21(13-11-20)39-25-5-1-4-24(30)33-25/h1-14,17H,15-16H2,(H,31,36)(H,32,34,37) |
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| InChIKey | XKPBZLUTHNLRQX-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 111.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.96 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide (CID 118683465) is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide is O=C(NCc1ccco1)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is XKPBZLUTHNLRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5O4/c29-19-8-6-18(7-9-19)16-35-17-23(26(36)31-15-22-3-2-14-38-22)27(37)34-28(35)32-20-10-12-21(13-11-20)39-25-5-1-4-24(30)33-25/h1-14,17H,15-16H2,(H,31,36)(H,32,34,37).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide?
1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 545.96 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(furan-2-ylmethyl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).