About N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide
N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide (PubChem CID 54712007) has the molecular formula C20H23ClFN5O5
and a molecular weight of 467.89 g/mol. Its IUPAC name is N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide.
Molecular Properties
| Compound Name | N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide |
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| PubChem CID | 54712007 |
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| Molecular Formula | C20H23ClFN5O5 |
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| Molecular Weight | 467.89 g/mol |
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| Exact Mass | 467.14 |
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| IUPAC Name | N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide |
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| SMILES | CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C |
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| InChI | InChI=1S/C20H23ClFN5O5/c1-20(2,25-16(30)18(32)26(3)4)19-24-13(14(28)17(31)27(19)5)15(29)23-9-10-6-7-12(22)11(21)8-10/h6-8,28H,9H2,1-5H3,(H,23,29)(H,25,30) |
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| InChIKey | WBRPRBQVFUBZTE-UHFFFAOYSA-N |
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| XLogP | 0.65 |
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| TPSA | 133.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 467.89 |
| LogP ≤ 5 | 0.65 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide?
The IUPAC name of N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide (CID 54712007) is N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide.
What is the SMILES notation for N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide?
The canonical SMILES for N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide is CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C.
What is the InChIKey of N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide?
The InChIKey is WBRPRBQVFUBZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O5/c1-20(2,25-16(30)18(32)26(3)4)19-24-13(14(28)17(31)27(19)5)15(29)23-9-10-6-7-12(22)11(21)8-10/h6-8,28H,9H2,1-5H3,(H,23,29)(H,25,30).
What are the key properties of N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide?
N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide has a molecular weight of 467.89 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 54712007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).