1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one

C40H36FN3O6S — CID 138620797

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(-c4ccccc4F)nc(S(=O)(=O)CCC(OCc4ccccc4)c4ccccc4)n3)ccc2=O)cc1OC
InChIInChI=1S/C40H36FN3O6S/c1-48-37-19-17-29(23-38(37)49-2)25-44-26-31(18-20-39(44)45)34-24-35(32-15-9-10-16-33(32)41)43-40(42-34)51(46,47)22-21-36(30-13-7-4-8-14-30)50-27-28-11-5-3-6-12-28/h3-20,23-24,26,36H,21-22,25,27H2,1-2H3
InChIKeyFRHYXZFIIUKHDP-UHFFFAOYSA-N
MW705.81 g/mol
LogP7.30
Rot. Bonds14

About 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one

1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one (PubChem CID 138620797) has the molecular formula C40H36FN3O6S and a molecular weight of 705.81 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one
PubChem CID138620797
Molecular FormulaC40H36FN3O6S
Molecular Weight705.81 g/mol
Exact Mass705.23
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(-c4ccccc4F)nc(S(=O)(=O)CCC(OCc4ccccc4)c4ccccc4)n3)ccc2=O)cc1OC
InChIInChI=1S/C40H36FN3O6S/c1-48-37-19-17-29(23-38(37)49-2)25-44-26-31(18-20-39(44)45)34-24-35(32-15-9-10-16-33(32)41)43-40(42-34)51(46,47)22-21-36(30-13-7-4-8-14-30)50-27-28-11-5-3-6-12-28/h3-20,23-24,26,36H,21-22,25,27H2,1-2H3
InChIKeyFRHYXZFIIUKHDP-UHFFFAOYSA-N
XLogP7.30
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one (CID 138620797) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one is COc1ccc(Cn2cc(-c3cc(-c4ccccc4F)nc(S(=O)(=O)CCC(OCc4ccccc4)c4ccccc4)n3)ccc2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one?
The InChIKey is FRHYXZFIIUKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36FN3O6S/c1-48-37-19-17-29(23-38(37)49-2)25-44-26-31(18-20-39(44)45)34-24-35(32-15-9-10-16-33(32)41)43-40(42-34)51(46,47)22-21-36(30-13-7-4-8-14-30)50-27-28-11-5-3-6-12-28/h3-20,23-24,26,36H,21-22,25,27H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one has a molecular weight of 705.81 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 138620797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).