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

C25H19F2N5O4 — CID 170945485

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

2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170945485) has the molecular formula C25H19F2N5O4 and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170945485
• Molecular Formula: C25H19F2N5O4
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.14
• IUPAC Name: 2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)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](c1cc(F)cc(F)c1)c1ccccc1C#N
• InChI: InChI=1S/C25H19F2N5O4/c1-13(20(15-7-16(26)9-17(27)8-15)19-6-4-3-5-14(19)10-28)23-31-21(22(33)25(35)32(23)2)24(34)30-18-11-29-36-12-18/h3-9,11-13,20,33H,1-2H3,(H,30,34)/t13-,20+/m0/s1
• InChIKey: NEJHLUOCZPPLFM-RNODOKPDSA-N
• XLogP: 3.81
• TPSA: 134.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170945485) is 2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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](c1cc(F)cc(F)c1)c1ccccc1C#N.

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

The InChIKey is NEJHLUOCZPPLFM-RNODOKPDSA-N. The full InChI is InChI=1S/C25H19F2N5O4/c1-13(20(15-7-16(26)9-17(27)8-15)19-6-4-3-5-14(19)10-28)23-31-21(22(33)25(35)32(23)2)24(34)30-18-11-29-36-12-18/h3-9,11-13,20,33H,1-2H3,(H,30,34)/t13-,20+/m0/s1.

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

2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170945485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).