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

C30H29FN4O5S — CID 138697584

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

3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile (PubChem CID 138697584) has the molecular formula C30H29FN4O5S and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
• PubChem CID: 138697584
• Molecular Formula: C30H29FN4O5S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(COC)c1cccc(C#N)c1
• InChI: InChI=1S/C30H29FN4O5S/c1-4-5-9-26-34-29(36)27(30(37)35(26)25(18-40-3)22-8-6-7-20(16-22)17-32)41(38,39)23-12-10-21(11-13-23)24-14-15-33-28(31)19(24)2/h6-8,10-16,25,36H,4-5,9,18H2,1-3H3
• InChIKey: HVKCFBCOHICDKV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile (CID 138697584) is 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile.

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

The canonical SMILES for 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccnc(F)c3C)cc2)c(=O)n1C(COC)c1cccc(C#N)c1.

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

The InChIKey is HVKCFBCOHICDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5S/c1-4-5-9-26-34-29(36)27(30(37)35(26)25(18-40-3)22-8-6-7-20(16-22)17-32)41(38,39)23-12-10-21(11-13-23)24-14-15-33-28(31)19(24)2/h6-8,10-16,25,36H,4-5,9,18H2,1-3H3.

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

3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile has a molecular weight of 576.65 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2-methoxyethyl]benzonitrile is sourced from PubChem (CID 138697584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).