About N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide (PubChem CID 118683464) has the molecular formula C27H24ClFN6O4
and a molecular weight of 550.98 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide |
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| PubChem CID | 118683464 |
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| Molecular Formula | C27H24ClFN6O4 |
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| Molecular Weight | 550.98 g/mol |
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| Exact Mass | 550.15 |
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| IUPAC Name | N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide |
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| SMILES | CC(=O)NCCNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O |
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| InChI | InChI=1S/C27H24ClFN6O4/c1-17(36)30-13-14-31-25(37)22-16-35(15-18-5-7-19(28)8-6-18)27(34-26(22)38)32-20-9-11-21(12-10-20)39-24-4-2-3-23(29)33-24/h2-12,16H,13-15H2,1H3,(H,30,36)(H,31,37)(H,32,34,38) |
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| InChIKey | SCGYBEQAAMCTTR-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 127.24 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.98 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide (CID 118683464) is N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide is CC(=O)NCCNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.
What is the InChIKey of N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?
The InChIKey is SCGYBEQAAMCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O4/c1-17(36)30-13-14-31-25(37)22-16-35(15-18-5-7-19(28)8-6-18)27(34-26(22)38)32-20-9-11-21(12-10-20)39-24-4-2-3-23(29)33-24/h2-12,16H,13-15H2,1H3,(H,30,36)(H,31,37)(H,32,34,38).
What are the key properties of N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?
N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide has a molecular weight of 550.98 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).