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

C22H20ClFN6O4 — CID 170944413

About 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944413) has the molecular formula C22H20ClFN6O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944413
• Molecular Formula: C22H20ClFN6O4
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: Cc1ccnn1[C@H](c1cc(F)ccc1Cl)[C@H](C)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C
• InChI: InChI=1S/C22H20ClFN6O4/c1-11-6-7-25-30(11)18(15-8-13(24)4-5-16(15)23)12(2)20-28-17(19(31)22(33)29(20)3)21(32)27-14-9-26-34-10-14/h4-10,12,18,31H,1-3H3,(H,27,32)/t12-,18-/m0/s1
• InChIKey: CMMZMTQHICZTCK-SGTLLEGYSA-N
• XLogP: 3.42
• TPSA: 128.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944413) is 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-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,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is Cc1ccnn1[C@H](c1cc(F)ccc1Cl)[C@H](C)c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C.

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

The InChIKey is CMMZMTQHICZTCK-SGTLLEGYSA-N. The full InChI is InChI=1S/C22H20ClFN6O4/c1-11-6-7-25-30(11)18(15-8-13(24)4-5-16(15)23)12(2)20-28-17(19(31)22(33)29(20)3)21(32)27-14-9-26-34-10-14/h4-10,12,18,31H,1-3H3,(H,27,32)/t12-,18-/m0/s1.

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

2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-1-(2-chloro-5-fluorophenyl)-1-(5-methylpyrazol-1-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).