2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

C28H26FN3O4S — CID 138698332

IUPAC2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-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)n1[C@H]1CCc2ccccc21
InChIInChI=1S/C28H26FN3O4S/c1-2-3-8-25-31-27(33)26(28(34)32(25)24-14-11-19-6-4-5-7-23(19)24)37(35,36)22-12-9-18(10-13-22)20-15-21(29)17-30-16-20/h4-7,9-10,12-13,15-17,24,33H,2-3,8,11,14H2,1H3/t24-/m0/s1
InChIKeyKOCZMQGQXFBYGO-DEOSSOPVSA-N
MW519.60 g/mol
LogP4.86
Rot. Bonds7

About 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one

2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (PubChem CID 138698332) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
PubChem CID138698332
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-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)n1[C@H]1CCc2ccccc21
InChIInChI=1S/C28H26FN3O4S/c1-2-3-8-25-31-27(33)26(28(34)32(25)24-14-11-19-6-4-5-7-23(19)24)37(35,36)22-12-9-18(10-13-22)20-15-21(29)17-30-16-20/h4-7,9-10,12-13,15-17,24,33H,2-3,8,11,14H2,1H3/t24-/m0/s1
InChIKeyKOCZMQGQXFBYGO-DEOSSOPVSA-N
XLogP4.86
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one (CID 138698332) is 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-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[C@H]1CCc2ccccc21.
What is the InChIKey of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
The InChIKey is KOCZMQGQXFBYGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-2-3-8-25-31-27(33)26(28(34)32(25)24-14-11-19-6-4-5-7-23(19)24)37(35,36)22-12-9-18(10-13-22)20-15-21(29)17-30-16-20/h4-7,9-10,12-13,15-17,24,33H,2-3,8,11,14H2,1H3/t24-/m0/s1.
What are the key properties of 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one?
2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one has a molecular weight of 519.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 138698332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).