2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C27H26FN3O6S — CID 138697874

About 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138697874) has the molecular formula C27H26FN3O6S and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• PubChem CID: 138697874
• Molecular Formula: C27H26FN3O6S
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C27H26FN3O6S/c1-4-5-9-23-30-26(32)25(27(33)31(23)24-21(36-2)7-6-8-22(24)37-3)38(34,35)20-12-10-17(11-13-20)18-14-19(28)16-29-15-18/h6-8,10-16,32H,4-5,9H2,1-3H3
• InChIKey: UZTJSIAIMBRCOJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The IUPAC name of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138697874) is 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

What is the SMILES notation for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The canonical SMILES for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1-c1c(OC)cccc1OC.

What is the InChIKey of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The InChIKey is UZTJSIAIMBRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6S/c1-4-5-9-23-30-26(32)25(27(33)31(23)24-21(36-2)7-6-8-22(24)37-3)38(34,35)20-12-10-17(11-13-20)18-14-19(28)16-29-15-18/h6-8,10-16,32H,4-5,9H2,1-3H3.

What are the key properties of 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 539.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138697874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).