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

C19H16F3N3O4S — CID 134202046

IUPAC1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1
InChIInChI=1S/C19H16F3N3O4S/c1-29-14-6-3-12(4-7-14)10-25-11-13(5-8-17(25)26)15-9-16(19(20,21)22)24-18(23-15)30(2,27)28/h3-9,11H,10H2,1-2H3
InChIKeyZBGIEBBDSMCITM-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.78
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134202046) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134202046
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1
InChIInChI=1S/C19H16F3N3O4S/c1-29-14-6-3-12(4-7-14)10-25-11-13(5-8-17(25)26)15-9-16(19(20,21)22)24-18(23-15)30(2,27)28/h3-9,11H,10H2,1-2H3
InChIKeyZBGIEBBDSMCITM-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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Related Compounds

CID 1166561
CID 1166561
CID 4054690
CID 4054690
CID 4655086
CID 4655086
CID 134201882
CID 134201882
CID 134202047
CID 134202047
CID 134202049
CID 134202049
CID 134202052
CID 134202052
CID 137636069
CID 137636069
CID 137641192
CID 137641192
CID 137643834
CID 137643834
CID 137647493
CID 137647493
CID 137650063
CID 137650063

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134202046) is 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is ZBGIEBBDSMCITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-29-14-6-3-12(4-7-14)10-25-11-13(5-8-17(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-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(4-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-[(4-methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134202046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).