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

C29H27FN4O4S — CID 138698073

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

3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138698073) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
• PubChem CID: 138698073
• Molecular Formula: C29H27FN4O4S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3F)cc2)c(=O)n1C(CC)c1cccc(C#N)c1
• InChI: InChI=1S/C29H27FN4O4S/c1-3-5-9-26-33-28(35)27(29(36)34(26)25(4-2)21-8-6-7-19(16-21)17-31)39(37,38)22-12-10-20(11-13-22)23-14-15-32-18-24(23)30/h6-8,10-16,18,25,35H,3-5,9H2,1-2H3
• InChIKey: UBRYBKIWCQIUHP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138698073) is 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

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

The canonical SMILES for 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccncc3F)cc2)c(=O)n1C(CC)c1cccc(C#N)c1.

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

The InChIKey is UBRYBKIWCQIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-3-5-9-26-33-28(35)27(29(36)34(26)25(4-2)21-8-6-7-19(16-21)17-31)39(37,38)22-12-10-20(11-13-22)23-14-15-32-18-24(23)30/h6-8,10-16,18,25,35H,3-5,9H2,1-2H3.

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

3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 546.62 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 138698073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).