5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one

C23H23BrN2O5S — CID 138698268

IUPAC5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCC(C)OCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H]1CCc2ccccc21
InChIInChI=1S/C23H23BrN2O5S/c1-14(2)31-13-20-25-22(27)21(32(29,30)17-10-8-16(24)9-11-17)23(28)26(20)19-12-7-15-5-3-4-6-18(15)19/h3-6,8-11,14,19,27H,7,12-13H2,1-2H3/t19-/m0/s1
InChIKeyNAUITMXTKWDWTF-IBGZPJMESA-N
MW519.42 g/mol
LogP4.00
Rot. Bonds6

About 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 138698268) has the molecular formula C23H23BrN2O5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID138698268
Molecular FormulaC23H23BrN2O5S
Molecular Weight519.42 g/mol
Exact Mass518.05
IUPAC Name5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCC(C)OCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H]1CCc2ccccc21
InChIInChI=1S/C23H23BrN2O5S/c1-14(2)31-13-20-25-22(27)21(32(29,30)17-10-8-16(24)9-11-17)23(28)26(20)19-12-7-15-5-3-4-6-18(15)19/h3-6,8-11,14,19,27H,7,12-13H2,1-2H3/t19-/m0/s1
InChIKeyNAUITMXTKWDWTF-IBGZPJMESA-N
XLogP4.00
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-bromophenyl)sulfonyl-2-butyl-3-(2,3-dihydro-1H-inden-1-yl)-6-hydroxypyrimidin-4-one
CID 139292811
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-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1S)-1-phenylpropyl]-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 138698150
3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
CID 138697732
(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956907
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
3-[1-[5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-1-yl]propyl]benzonitrile
CID 138698165
2-[3-(benzenesulfonyl)-4,6-dimethyl-2-oxo-1-pyridinyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 95183078
(1R)-N-[2-(4-bromophenyl)sulfonylethyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 8552375
[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 75443732
1-(2,3-dihydro-1H-inden-1-yl)ethanesulfonamide
CID 67418342
tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415032

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 138698268) is 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one is CC(C)OCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H]1CCc2ccccc21.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is NAUITMXTKWDWTF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BrN2O5S/c1-14(2)31-13-20-25-22(27)21(32(29,30)17-10-8-16(24)9-11-17)23(28)26(20)19-12-7-15-5-3-4-6-18(15)19/h3-6,8-11,14,19,27H,7,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 519.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-hydroxy-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 138698268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).