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

C28H27F2N3O4S — CID 138698222

IUPAC2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1C(CC)c1cccc(F)c1
InChIInChI=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
InChIKeyWKFTZZDKKPZNAA-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.46
Rot. Bonds9

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 Name2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID138698222
Molecular FormulaC28H27F2N3O4S
Molecular Weight539.60 g/mol
Exact Mass539.17
IUPAC Name2-butyl-3-[1-(3-fluorophenyl)propyl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3cncc(F)c3)cc2)c(=O)n1C(CC)c1cccc(F)c1
InChIInChI=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
InChIKeyWKFTZZDKKPZNAA-UHFFFAOYSA-N
XLogP5.46
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).