2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C24H21N7O4 — CID 170944545

About 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944545) has the molecular formula C24H21N7O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944545
• Molecular Formula: C24H21N7O4
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: Cc1ncc([C@@H](c2ccccc2C#N)[C@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1
• InChI: InChI=1S/C24H21N7O4/c1-13(19(16-9-26-14(2)27-10-16)18-7-5-4-6-15(18)8-25)22-30-20(21(32)24(34)31(22)3)23(33)29-17-11-28-35-12-17/h4-7,9-13,19,32H,1-3H3,(H,29,33)/t13-,19-/m0/s1
• InChIKey: ZKQLIWQIERVFGA-DJJJIMSYSA-N
• XLogP: 2.63
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944545) is 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-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-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is Cc1ncc([C@@H](c2ccccc2C#N)[C@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1.

What is the InChIKey of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is ZKQLIWQIERVFGA-DJJJIMSYSA-N. The full InChI is InChI=1S/C24H21N7O4/c1-13(19(16-9-26-14(2)27-10-16)18-7-5-4-6-15(18)8-25)22-30-20(21(32)24(34)31(22)3)23(33)29-17-11-28-35-12-17/h4-7,9-13,19,32H,1-3H3,(H,29,33)/t13-,19-/m0/s1.

What are the key properties of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).