2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C26H26N8O5 — CID 170944801

About 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944801) has the molecular formula C26H26N8O5 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944801
• Molecular Formula: C26H26N8O5
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.20
• IUPAC Name: 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-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](c1cnn(C)c1)c1cc(C(=O)N(C)C)ccc1C#N
• InChI: InChI=1S/C26H26N8O5/c1-14(23-31-21(22(35)26(38)34(23)5)24(36)30-18-11-29-39-13-18)20(17-10-28-33(4)12-17)19-8-15(25(37)32(2)3)6-7-16(19)9-27/h6-8,10-14,20,35H,1-5H3,(H,30,36)/t14-,20-/m1/s1
• InChIKey: SRVLNIOOFYGDGX-JLTOFOAXSA-N
• XLogP: 1.97
• TPSA: 172.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944801) is 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-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-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-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](c1cnn(C)c1)c1cc(C(=O)N(C)C)ccc1C#N.

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

The InChIKey is SRVLNIOOFYGDGX-JLTOFOAXSA-N. The full InChI is InChI=1S/C26H26N8O5/c1-14(23-31-21(22(35)26(38)34(23)5)24(36)30-18-11-29-39-13-18)20(17-10-28-33(4)12-17)19-8-15(25(37)32(2)3)6-7-16(19)9-27/h6-8,10-14,20,35H,1-5H3,(H,30,36)/t14-,20-/m1/s1.

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

2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).