2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one

C27H26FN3O4S — CID 138697553

About 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one

2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one (PubChem CID 138697553) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one
• PubChem CID: 138697553
• Molecular Formula: C27H26FN3O4S
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(=O)n1[C@H](C)c1ccccc1
• InChI: InChI=1S/C27H26FN3O4S/c1-3-4-10-24-30-26(32)25(27(33)31(24)18(2)19-8-6-5-7-9-19)36(34,35)22-14-11-20(12-15-22)21-13-16-23(28)29-17-21/h5-9,11-18,32H,3-4,10H2,1-2H3/t18-/m1/s1
• InChIKey: JBPGSQYVKYQABN-GOSISDBHSA-N
• XLogP: 4.93
• TPSA: 102.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one?

The IUPAC name of 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one (CID 138697553) is 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one.

What is the SMILES notation for 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one?

The canonical SMILES for 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(=O)n1[C@H](C)c1ccccc1.

What is the InChIKey of 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one?

The InChIKey is JBPGSQYVKYQABN-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-3-4-10-24-30-26(32)25(27(33)31(24)18(2)19-8-6-5-7-9-19)36(34,35)22-14-11-20(12-15-22)21-13-16-23(28)29-17-21/h5-9,11-18,32H,3-4,10H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one?

2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one has a molecular weight of 507.59 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one is sourced from PubChem (CID 138697553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).