2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C28H27F2N3O4S — CID 138698222

About 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138698222) has the molecular formula C28H27F2N3O4S and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
• PubChem CID: 138698222
• Molecular Formula: C28H27F2N3O4S
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-butyl-3-[1-(3-fluorophenyl)propyl]-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)n1C(CC)c1cccc(F)c1
• InChI: InChI=1S/C28H27F2N3O4S/c1-3-5-9-25-32-27(34)26(28(35)33(25)24(4-2)19-7-6-8-21(29)14-19)38(36,37)23-12-10-18(11-13-23)20-15-22(30)17-31-16-20/h6-8,10-17,24,34H,3-5,9H2,1-2H3
• InChIKey: WKFTZZDKKPZNAA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 102.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The IUPAC name of 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138698222) is 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

What is the SMILES notation for 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The canonical SMILES for 2-butyl-3-[1-(3-fluorophenyl)propyl]-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)n1C(CC)c1cccc(F)c1.

What is the InChIKey of 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

The InChIKey is WKFTZZDKKPZNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O4S/c1-3-5-9-25-32-27(34)26(28(35)33(25)24(4-2)19-7-6-8-21(29)14-19)38(36,37)23-12-10-18(11-13-23)20-15-22(30)17-31-16-20/h6-8,10-17,24,34H,3-5,9H2,1-2H3.

What are the key properties of 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?

2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 539.60 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138698222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).