5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one

C29H21ClFN3O7S — CID 137251384

IUPAC5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]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(-n3cc(Cl)ccc3=O)cc2)c1=O
InChIInChI=1S/C29H21ClFN3O7S/c1-40-22-4-3-5-23(41-2)25(22)34-27(17-6-9-19(31)10-7-17)32-28(36)26(29(34)37)42(38,39)21-13-11-20(12-14-21)33-16-18(30)8-15-24(33)35/h3-16,36H,1-2H3
InChIKeyIYRFOVSAGBHRIR-UHFFFAOYSA-N
MW610.02 g/mol
LogP4.40
Rot. Bonds7

About 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one

5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one (PubChem CID 137251384) has the molecular formula C29H21ClFN3O7S and a molecular weight of 610.02 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
PubChem CID137251384
Molecular FormulaC29H21ClFN3O7S
Molecular Weight610.02 g/mol
Exact Mass609.08
IUPAC Name5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]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(-n3cc(Cl)ccc3=O)cc2)c1=O
InChIInChI=1S/C29H21ClFN3O7S/c1-40-22-4-3-5-23(41-2)25(22)34-27(17-6-9-19(31)10-7-17)32-28(36)26(29(34)37)42(38,39)21-13-11-20(12-14-21)33-16-18(30)8-15-24(33)35/h3-16,36H,1-2H3
InChIKeyIYRFOVSAGBHRIR-UHFFFAOYSA-N
XLogP4.40
TPSA129.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.02
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 137250566
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
2-butyl-5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]pyrimidin-4-one
CID 138697857
methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
CID 138698370
N-[4-[4-[2-cyclopentyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 154702269
4-[1-(4-chlorophenyl)-4-(4-fluorophenyl)imidazol-2-yl]benzenesulfonamide
CID 22998004
2-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)imidazole;ethane
CID 142958781
2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one
CID 137204212
1-(4-chlorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)imidazole
CID 22998023
2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197865
4-chloro-5-(4-fluoro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 10177830

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one (CID 137251384) is 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]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(-n3cc(Cl)ccc3=O)cc2)c1=O.
What is the InChIKey of 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is IYRFOVSAGBHRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O7S/c1-40-22-4-3-5-23(41-2)25(22)34-27(17-6-9-19(31)10-7-17)32-28(36)26(29(34)37)42(38,39)21-13-11-20(12-14-21)33-16-18(30)8-15-24(33)35/h3-16,36H,1-2H3.
What are the key properties of 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one?
5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 610.02 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137251384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).