About 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100040) has the molecular formula C22H20ClFN6O4
and a molecular weight of 486.89 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| PubChem CID | 166100040 |
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| Molecular Formula | C22H20ClFN6O4 |
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| Molecular Weight | 486.89 g/mol |
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| Exact Mass | 486.12 |
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| IUPAC Name | 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| SMILES | CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccc(F)cc1Cl |
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| InChI | InChI=1S/C22H20ClFN6O4/c1-11(17(12-7-25-29(2)9-12)15-5-4-13(24)6-16(15)23)20-28-18(19(31)22(33)30(20)3)21(32)27-14-8-26-34-10-14/h4-11,17,31H,1-3H3,(H,27,32) |
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| InChIKey | RDGBERZLRKYQNE-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 128.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.89 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100040) is 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is RDGBERZLRKYQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O4/c1-11(17(12-7-25-29(2)9-12)15-5-4-13(24)6-16(15)23)20-28-18(19(31)22(33)30(20)3)21(32)27-14-8-26-34-10-14/h4-11,17,31H,1-3H3,(H,27,32).
What are the key properties of 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166100040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).