5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one

C23H23BrN2O4S — CID 139292811

IUPAC5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1C1CCc2ccccc21
InChIInChI=1S/C23H23BrN2O4S/c1-2-3-8-20-25-22(27)21(31(29,30)17-12-10-16(24)11-13-17)23(28)26(20)19-14-9-15-6-4-5-7-18(15)19/h4-7,10-13,19,27H,2-3,8-9,14H2,1H3
InChIKeyUTAGKGIWHYZZSK-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.42
Rot. Bonds6

About 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one

5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one (PubChem CID 139292811) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one
PubChem CID139292811
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Name5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1C1CCc2ccccc21
InChIInChI=1S/C23H23BrN2O4S/c1-2-3-8-20-25-22(27)21(31(29,30)17-12-10-16(24)11-13-17)23(28)26(20)19-14-9-15-6-4-5-7-18(15)19/h4-7,10-13,19,27H,2-3,8-9,14H2,1H3
InChIKeyUTAGKGIWHYZZSK-UHFFFAOYSA-N
XLogP4.42
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 138698268
3-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 145419612
3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
CID 138697732
2-butyl-5-[5-[(5-chloro-2-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-6-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-one
CID 137359413
2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 138697553
2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697874
2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
CID 138698348
6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292819
2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-(oxan-4-yl)propyl]pyrimidin-4-one
CID 138697834
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-ethenyl-2-(ethoxymethyl)-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one;molecular hydrogen
CID 145419680
2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
CID 138697459

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one (CID 139292811) is 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1C1CCc2ccccc21.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one?
The InChIKey is UTAGKGIWHYZZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-2-3-8-20-25-22(27)21(31(29,30)17-12-10-16(24)11-13-17)23(28)26(20)19-14-9-15-6-4-5-7-18(15)19/h4-7,10-13,19,27H,2-3,8-9,14H2,1H3.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one has a molecular weight of 503.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 139292811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).