About 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166114530) has the molecular formula C27H24N6O5
and a molecular weight of 512.53 g/mol. Its IUPAC name is 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| PubChem CID | 166114530 |
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| Molecular Formula | C27H24N6O5 |
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| Molecular Weight | 512.53 g/mol |
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| Exact Mass | 512.18 |
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| IUPAC Name | 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide |
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| SMILES | CN(C)C(=O)c1ccc(C#N)c(C(Cc2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)c2ccccc2)c1 |
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| InChI | InChI=1S/C27H24N6O5/c1-32(2)26(36)17-9-10-18(13-28)20(11-17)21(16-7-5-4-6-8-16)12-22-31-23(24(34)27(37)33(22)3)25(35)30-19-14-29-38-15-19/h4-11,14-15,21,34H,12H2,1-3H3,(H,30,35) |
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| InChIKey | VVNVNENKNOHLTJ-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 154.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.53 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166114530) is 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CN(C)C(=O)c1ccc(C#N)c(C(Cc2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)c2ccccc2)c1.
What is the InChIKey of 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is VVNVNENKNOHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-32(2)26(36)17-9-10-18(13-28)20(11-17)21(16-7-5-4-6-8-16)12-22-31-23(24(34)27(37)33(22)3)25(35)30-19-14-29-38-15-19/h4-11,14-15,21,34H,12H2,1-3H3,(H,30,35).
What are the key properties of 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-cyano-5-(dimethylcarbamoyl)phenyl]-2-phenylethyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166114530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).