2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide

C28H26N6O4 — CID 170066126

About 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide

2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 170066126) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide
• PubChem CID: 170066126
• Molecular Formula: C28H26N6O4
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide
• SMILES: Cc1oncc1C(O)C(C#N)C(=O)Nc1ncc(C(=O)N(C)c2ccccc2)c(CCc2ccccc2)n1
• InChI: InChI=1S/C28H26N6O4/c1-18-22(17-31-38-18)25(35)21(15-29)26(36)33-28-30-16-23(27(37)34(2)20-11-7-4-8-12-20)24(32-28)14-13-19-9-5-3-6-10-19/h3-12,16-17,21,25,35H,13-14H2,1-2H3,(H,30,32,33,36)
• InChIKey: IWMNOBFEWAJILT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 145.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide (CID 170066126) is 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide is Cc1oncc1C(O)C(C#N)C(=O)Nc1ncc(C(=O)N(C)c2ccccc2)c(CCc2ccccc2)n1.

What is the InChIKey of 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide?

The InChIKey is IWMNOBFEWAJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-18-22(17-31-38-18)25(35)21(15-29)26(36)33-28-30-16-23(27(37)34(2)20-11-7-4-8-12-20)24(32-28)14-13-19-9-5-3-6-10-19/h3-12,16-17,21,25,35H,13-14H2,1-2H3,(H,30,32,33,36).

What are the key properties of 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide?

2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-N-phenyl-4-(2-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 170066126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).