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

C25H25N7O4 — CID 170944781

About 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-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-cyanophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944781) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-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-cyanophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944781
• Molecular Formula: C25H25N7O4
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: CCn1ncc([C@H](c2ccccc2C#N)[C@@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)c1C
• InChI: InChI=1S/C25H25N7O4/c1-5-32-15(3)19(12-27-32)20(18-9-7-6-8-16(18)10-26)14(2)23-30-21(22(33)25(35)31(23)4)24(34)29-17-11-28-36-13-17/h6-9,11-14,20,33H,5H2,1-4H3,(H,29,34)/t14-,20+/m1/s1
• InChIKey: IMWKXZFARMMYSC-VLIAUNLRSA-N
• XLogP: 3.06
• TPSA: 151.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-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-cyanophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944781) is 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-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-cyanophenyl)-1-(1-ethyl-5-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-cyanophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CCn1ncc([C@H](c2ccccc2C#N)[C@@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)c1C.

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

The InChIKey is IMWKXZFARMMYSC-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-5-32-15(3)19(12-27-32)20(18-9-7-6-8-16(18)10-26)14(2)23-30-21(22(33)25(35)31(23)4)24(34)29-17-11-28-36-13-17/h6-9,11-14,20,33H,5H2,1-4H3,(H,29,34)/t14-,20+/m1/s1.

What are the key properties of 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-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-cyanophenyl)-1-(1-ethyl-5-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 487.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-1-(2-cyanophenyl)-1-(1-ethyl-5-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 170944781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).