4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile

C30H29FN4O4S — CID 138697705

About 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile

4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138697705) has the molecular formula C30H29FN4O4S and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
• PubChem CID: 138697705
• Molecular Formula: C30H29FN4O4S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.19
• IUPAC Name: 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1C(CC)c1ccc(C#N)cc1
• InChI: InChI=1S/C30H29FN4O4S/c1-4-6-7-27-34-29(36)28(30(37)35(27)25(5-2)22-10-8-20(18-32)9-11-22)40(38,39)23-14-12-21(13-15-23)24-16-17-26(31)33-19(24)3/h8-17,25,36H,4-7H2,1-3H3
• InChIKey: JSLCZFVMYWZLEW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?

The IUPAC name of 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138697705) is 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

What is the SMILES notation for 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?

The canonical SMILES for 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3C)cc2)c(=O)n1C(CC)c1ccc(C#N)cc1.

What is the InChIKey of 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?

The InChIKey is JSLCZFVMYWZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O4S/c1-4-6-7-27-34-29(36)28(30(37)35(27)25(5-2)22-10-8-20(18-32)9-11-22)40(38,39)23-14-12-21(13-15-23)24-16-17-26(31)33-19(24)3/h8-17,25,36H,4-7H2,1-3H3.

What are the key properties of 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?

4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 560.65 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138697705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).