5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one

C24H25BrN2O4S — CID 137250561

IUPAC5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
SMILESCCC(c1ccccc1)n1c(C2CCCC2)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C24H25BrN2O4S/c1-2-20(16-8-4-3-5-9-16)27-22(17-10-6-7-11-17)26-23(28)21(24(27)29)32(30,31)19-14-12-18(25)13-15-19/h3-5,8-9,12-15,17,20,28H,2,6-7,10-11H2,1H3
InChIKeyJYGRYBYYOIGRBU-UHFFFAOYSA-N
MW517.45 g/mol
LogP5.20
Rot. Bonds6

About 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (PubChem CID 137250561) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
PubChem CID137250561
Molecular FormulaC24H25BrN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.07
IUPAC Name5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
SMILESCCC(c1ccccc1)n1c(C2CCCC2)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O
InChIInChI=1S/C24H25BrN2O4S/c1-2-20(16-8-4-3-5-9-16)27-22(17-10-6-7-11-17)26-23(28)21(24(27)29)32(30,31)19-14-12-18(25)13-15-19/h3-5,8-9,12-15,17,20,28H,2,6-7,10-11H2,1H3
InChIKeyJYGRYBYYOIGRBU-UHFFFAOYSA-N
XLogP5.20
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 138697884
5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one
CID 137250556
3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
CID 138697732
2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one
CID 138697506
5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one
CID 138698307
6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292746
2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
CID 138698348
3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
CID 138698073
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylcyclopentanecarboxamide
CID 42719818
5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
CID 138698047
2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 137370165
(4S)-1-[(1S)-1-(4-bromophenyl)propyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
CID 68736375

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one (CID 137250561) is 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is CCC(c1ccccc1)n1c(C2CCCC2)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
The InChIKey is JYGRYBYYOIGRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-2-20(16-8-4-3-5-9-16)27-22(17-10-6-7-11-17)26-23(28)21(24(27)29)32(30,31)19-14-12-18(25)13-15-19/h3-5,8-9,12-15,17,20,28H,2,6-7,10-11H2,1H3.
What are the key properties of 5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one has a molecular weight of 517.45 g/mol, XLogP of 5.20, 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-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one is sourced from PubChem (CID 137250561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).