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

C25H26ClFN6O5 — CID 166100066

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

2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100066) has the molecular formula C25H26ClFN6O5 and a molecular weight of 544.97 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)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-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 166100066
• Molecular Formula: C25H26ClFN6O5
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cnn(CC(C)(C)O)c1)c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H26ClFN6O5/c1-13(22-31-20(21(34)24(36)32(22)4)23(35)30-16-9-29-38-11-16)19(17-7-15(27)5-6-18(17)26)14-8-28-33(10-14)12-25(2,3)37/h5-11,13,19,34,37H,12H2,1-4H3,(H,30,35)
• InChIKey: ZSBLPDUJENEQLK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 148.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)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-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100066) is 2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)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-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)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-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cnn(CC(C)(C)O)c1)c1cc(F)ccc1Cl.

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

The InChIKey is ZSBLPDUJENEQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O5/c1-13(22-31-20(21(34)24(36)32(22)4)23(35)30-16-9-29-38-11-16)19(17-7-15(27)5-6-18(17)26)14-8-28-33(10-14)12-25(2,3)37/h5-11,13,19,34,37H,12H2,1-4H3,(H,30,35).

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

2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)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 544.97 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-5-fluorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)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 166100066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).