2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C22H20N8O4 — CID 170944353

About 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944353) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944353
• Molecular Formula: C22H20N8O4
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.16
• IUPAC Name: 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1ncn(C)n1)c1ccccc1C#N
• InChI: InChI=1S/C22H20N8O4/c1-12(16(19-24-11-29(2)28-19)15-7-5-4-6-13(15)8-23)20-27-17(18(31)22(33)30(20)3)21(32)26-14-9-25-34-10-14/h4-7,9-12,16,31H,1-3H3,(H,26,32)/t12-,16-/m1/s1
• InChIKey: RHWPMJNMNNRXAR-MLGOLLRUSA-N
• XLogP: 1.66
• TPSA: 164.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944353) is 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-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,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1ncn(C)n1)c1ccccc1C#N.

What is the InChIKey of 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is RHWPMJNMNNRXAR-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H20N8O4/c1-12(16(19-24-11-29(2)28-19)15-7-5-4-6-13(15)8-23)20-27-17(18(31)22(33)30(20)3)21(32)26-14-9-25-34-10-14/h4-7,9-12,16,31H,1-3H3,(H,26,32)/t12-,16-/m1/s1.

What are the key properties of 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-1-(2-cyanophenyl)-1-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).