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

C29H28N6O4 — CID 170066106

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

N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide (PubChem CID 170066106) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide
• PubChem CID: 170066106
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide
• SMILES: Cc1oncc1C(O)C(C#N)C(=O)Nc1ncc(C(=O)N(C)Cc2ccccc2)c(CCc2ccccc2)n1
• InChI: InChI=1S/C29H28N6O4/c1-19-23(17-32-39-19)26(36)22(15-30)27(37)34-29-31-16-24(25(33-29)14-13-20-9-5-3-6-10-20)28(38)35(2)18-21-11-7-4-8-12-21/h3-12,16-17,22,26,36H,13-14,18H2,1-2H3,(H,31,33,34,37)
• InChIKey: RTRMIFQYBAYXKI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 145.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide (CID 170066106) is N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide is Cc1oncc1C(O)C(C#N)C(=O)Nc1ncc(C(=O)N(C)Cc2ccccc2)c(CCc2ccccc2)n1.

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

The InChIKey is RTRMIFQYBAYXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-19-23(17-32-39-19)26(36)22(15-30)27(37)34-29-31-16-24(25(33-29)14-13-20-9-5-3-6-10-20)28(38)35(2)18-21-11-7-4-8-12-21/h3-12,16-17,22,26,36H,13-14,18H2,1-2H3,(H,31,33,34,37).

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

N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)propanoyl]amino]-N-methyl-4-(2-phenylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 170066106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).