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

C19H16F3N3O4S — CID 134202047

IUPAC1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIInChI=1S/C19H16F3N3O4S/c1-29-14-5-3-4-12(8-14)10-25-11-13(6-7-17(25)26)15-9-16(19(20,21)22)24-18(23-15)30(2,27)28/h3-9,11H,10H2,1-2H3
InChIKeyLHWISQOBXACORH-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.78
Rot. Bonds5

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

1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134202047) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134202047
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIInChI=1S/C19H16F3N3O4S/c1-29-14-5-3-4-12(8-14)10-25-11-13(6-7-17(25)26)15-9-16(19(20,21)22)24-18(23-15)30(2,27)28/h3-9,11H,10H2,1-2H3
InChIKeyLHWISQOBXACORH-UHFFFAOYSA-N
XLogP2.78
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134202047) is 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is COc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is LHWISQOBXACORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-29-14-5-3-4-12(8-14)10-25-11-13(6-7-17(25)26)15-9-16(19(20,21)22)24-18(23-15)30(2,27)28/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 439.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134202047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).