2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C25H25ClN6O5 — CID 170944309

About 2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944309) has the molecular formula C25H25ClN6O5 and a molecular weight of 524.97 g/mol. Its IUPAC name is 2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]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-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 170944309
• Molecular Formula: C25H25ClN6O5
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-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(CC2COC2)c1)c1ccccc1Cl
• InChI: InChI=1S/C25H25ClN6O5/c1-14(23-30-21(22(33)25(35)31(23)2)24(34)29-17-8-28-37-13-17)20(18-5-3-4-6-19(18)26)16-7-27-32(10-16)9-15-11-36-12-15/h3-8,10,13-15,20,33H,9,11-12H2,1-2H3,(H,29,34)/t14-,20+/m0/s1
• InChIKey: KYRFYQUDJTZNCW-VBKZILBWSA-N
• XLogP: 3.16
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]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-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944309) is 2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-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-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]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-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-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(CC2COC2)c1)c1ccccc1Cl.

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

The InChIKey is KYRFYQUDJTZNCW-VBKZILBWSA-N. The full InChI is InChI=1S/C25H25ClN6O5/c1-14(23-30-21(22(33)25(35)31(23)2)24(34)29-17-8-28-37-13-17)20(18-5-3-4-6-19(18)26)16-7-27-32(10-16)9-15-11-36-12-15/h3-8,10,13-15,20,33H,9,11-12H2,1-2H3,(H,29,34)/t14-,20+/m0/s1.

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

2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 524.97 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-1-(2-chlorophenyl)-1-[1-(oxetan-3-ylmethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).