5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one

C23H24F3N3O5S — CID 134202172

IUPAC5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
SMILESCCCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H24F3N3O5S/c1-4-5-10-35(31,32)22-27-17(12-20(28-22)23(24,25)26)16-7-9-21(30)29(14-16)13-15-6-8-18(33-2)19(11-15)34-3/h6-9,11-12,14H,4-5,10,13H2,1-3H3
InChIKeyXVGQSSULLAGLNG-UHFFFAOYSA-N
MW511.52 g/mol
LogP3.96
Rot. Bonds9

About 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one

5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one (PubChem CID 134202172) has the molecular formula C23H24F3N3O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
PubChem CID134202172
Molecular FormulaC23H24F3N3O5S
Molecular Weight511.52 g/mol
Exact Mass511.14
IUPAC Name5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
SMILESCCCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C23H24F3N3O5S/c1-4-5-10-35(31,32)22-27-17(12-20(28-22)23(24,25)26)16-7-9-21(30)29(14-16)13-15-6-8-18(33-2)19(11-15)34-3/h6-9,11-12,14H,4-5,10,13H2,1-3H3
InChIKeyXVGQSSULLAGLNG-UHFFFAOYSA-N
XLogP3.96
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The IUPAC name of 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one (CID 134202172) is 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one is CCCCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(OC)c(OC)c3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The InChIKey is XVGQSSULLAGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S/c1-4-5-10-35(31,32)22-27-17(12-20(28-22)23(24,25)26)16-7-9-21(30)29(14-16)13-15-6-8-18(33-2)19(11-15)34-3/h6-9,11-12,14H,4-5,10,13H2,1-3H3.
What are the key properties of 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one has a molecular weight of 511.52 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 134202172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).