5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one

C24H27BrN2O5S — CID 137250556

IUPAC5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one
SMILESCO[C@@H](Cn1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O)c1ccccc1
InChIInChI=1S/C24H27BrN2O5S/c1-16(2)9-14-21-26-23(28)22(33(30,31)19-12-10-18(25)11-13-19)24(29)27(21)15-20(32-3)17-7-5-4-6-8-17/h4-8,10-13,16,20,28H,9,14-15H2,1-3H3/t20-/m0/s1
InChIKeyRKWOMWXXZCLFSO-FQEVSTJZSA-N
MW535.46 g/mol
LogP4.52
Rot. Bonds9

About 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one

5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one (PubChem CID 137250556) has the molecular formula C24H27BrN2O5S and a molecular weight of 535.46 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one
PubChem CID137250556
Molecular FormulaC24H27BrN2O5S
Molecular Weight535.46 g/mol
Exact Mass534.08
IUPAC Name5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one
SMILESCO[C@@H](Cn1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O)c1ccccc1
InChIInChI=1S/C24H27BrN2O5S/c1-16(2)9-14-21-26-23(28)22(33(30,31)19-12-10-18(25)11-13-19)24(29)27(21)15-20(32-3)17-7-5-4-6-8-17/h4-8,10-13,16,20,28H,9,14-15H2,1-3H3/t20-/m0/s1
InChIKeyRKWOMWXXZCLFSO-FQEVSTJZSA-N
XLogP4.52
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
CID 138697732
5-(4-bromophenyl)sulfonyl-2-cyclopentyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 137250561
2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 138697553
2-butyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonylpyrimidin-4-one
CID 138698348
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-(2-methyl-3-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292819
6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292746
2-(ethoxymethyl)-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 138697884
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-benzyl-2-(ethoxymethyl)-5-[3-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 139292797
2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one
CID 138697506
2-[2-fluoro-4-[4-hydroxy-1-[(1R)-2-methoxy-1-phenylethyl]-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide
CID 138697760

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one (CID 137250556) is 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one is CO[C@@H](Cn1c(CCC(C)C)nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c1=O)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one?
The InChIKey is RKWOMWXXZCLFSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27BrN2O5S/c1-16(2)9-14-21-26-23(28)22(33(30,31)19-12-10-18(25)11-13-19)24(29)27(21)15-20(32-3)17-7-5-4-6-8-17/h4-8,10-13,16,20,28H,9,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one?
5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one has a molecular weight of 535.46 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-6-hydroxy-3-[(2R)-2-methoxy-2-phenylethyl]-2-(3-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 137250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).