5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one

C27H23FN2O6S — CID 137250566

IUPAC5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(-c2ccc(F)cc2)nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c1=O
InChIInChI=1S/C27H23FN2O6S/c1-35-21-4-3-5-22(36-2)23(21)30-25(18-8-12-19(28)13-9-18)29-26(31)24(27(30)32)37(33,34)20-14-10-17(11-15-20)16-6-7-16/h3-5,8-16,31H,6-7H2,1-2H3
InChIKeyFYAPSAFIPWDXDA-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.47
Rot. Bonds7

About 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one

5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one (PubChem CID 137250566) has the molecular formula C27H23FN2O6S and a molecular weight of 522.55 g/mol. Its IUPAC name is 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
PubChem CID137250566
Molecular FormulaC27H23FN2O6S
Molecular Weight522.55 g/mol
Exact Mass522.13
IUPAC Name5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(-c2ccc(F)cc2)nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c1=O
InChIInChI=1S/C27H23FN2O6S/c1-35-21-4-3-5-22(36-2)23(21)30-25(18-8-12-19(28)13-9-18)29-26(31)24(27(30)32)37(33,34)20-14-10-17(11-15-20)16-6-7-16/h3-5,8-16,31H,6-7H2,1-2H3
InChIKeyFYAPSAFIPWDXDA-UHFFFAOYSA-N
XLogP4.47
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 137251384
2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697868
2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697874
N-[4-[4-[2-cyclopentyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 154702269
2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 138698291
methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
CID 138698370
2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197865
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
CID 139292916
4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
2-(cyclopropylmethyl)-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-(2-methoxy-1-phenylethyl)pyrimidin-4-one
CID 138697506
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one (CID 137250566) is 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one is COc1cccc(OC)c1-n1c(-c2ccc(F)cc2)nc(O)c(S(=O)(=O)c2ccc(C3CC3)cc2)c1=O.
What is the InChIKey of 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is FYAPSAFIPWDXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6S/c1-35-21-4-3-5-22(36-2)23(21)30-25(18-8-12-19(28)13-9-18)29-26(31)24(27(30)32)37(33,34)20-14-10-17(11-15-20)16-6-7-16/h3-5,8-16,31H,6-7H2,1-2H3.
What are the key properties of 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 522.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137250566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).