1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

C18H14F3N3O4S — CID 134201999

IUPAC1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(O)c3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H14F3N3O4S/c1-29(27,28)17-22-14(8-15(23-17)18(19,20)21)12-5-6-16(26)24(10-12)9-11-3-2-4-13(25)7-11/h2-8,10,25H,9H2,1H3
InChIKeyXKPCZFAWDOCFKL-UHFFFAOYSA-N
MW425.39 g/mol
LogP2.48
Rot. Bonds4

About 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134201999) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134201999
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(O)c3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H14F3N3O4S/c1-29(27,28)17-22-14(8-15(23-17)18(19,20)21)12-5-6-16(26)24(10-12)9-11-3-2-4-13(25)7-11/h2-8,10,25H,9H2,1H3
InChIKeyXKPCZFAWDOCFKL-UHFFFAOYSA-N
XLogP2.48
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134201999) is 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3cccc(O)c3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is XKPCZFAWDOCFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-29(27,28)17-22-14(8-15(23-17)18(19,20)21)12-5-6-16(26)24(10-12)9-11-3-2-4-13(25)7-11/h2-8,10,25H,9H2,1H3.
What are the key properties of 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 425.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).