2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C25H20FN5O4 — CID 166114432

About 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166114432) has the molecular formula C25H20FN5O4 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-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-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 166114432
• Molecular Formula: C25H20FN5O4
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-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](c1ccccc1)c1cc(F)ccc1C#N
• InChI: InChI=1S/C25H20FN5O4/c1-14(20(15-6-4-3-5-7-15)19-10-17(26)9-8-16(19)11-27)23-30-21(22(32)25(34)31(23)2)24(33)29-18-12-28-35-13-18/h3-10,12-14,20,32H,1-2H3,(H,29,33)/t14-,20+/m1/s1
• InChIKey: TWMMWTYPWOIDRU-VLIAUNLRSA-N
• XLogP: 3.67
• TPSA: 134.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-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-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166114432) is 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-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-fluorophenyl)-1-phenylpropan-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-fluorophenyl)-1-phenylpropan-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](c1ccccc1)c1cc(F)ccc1C#N.

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

The InChIKey is TWMMWTYPWOIDRU-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H20FN5O4/c1-14(20(15-6-4-3-5-7-15)19-10-17(26)9-8-16(19)11-27)23-30-21(22(32)25(34)31(23)2)24(33)29-18-12-28-35-13-18/h3-10,12-14,20,32H,1-2H3,(H,29,33)/t14-,20+/m1/s1.

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

2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 473.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-phenylpropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 166114432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).