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

C21H20F3N3O5S — CID 134201822

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CC(F)(F)F)n3)ccc2=O)cc1OC
InChIInChI=1S/C21H20F3N3O5S/c1-13-8-16(26-20(25-13)33(29,30)12-21(22,23)24)15-5-7-19(28)27(11-15)10-14-4-6-17(31-2)18(9-14)32-3/h4-9,11H,10,12H2,1-3H3
InChIKeyGKSQDDUSIIUTMK-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.02
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134201822) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134201822
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CC(F)(F)F)n3)ccc2=O)cc1OC
InChIInChI=1S/C21H20F3N3O5S/c1-13-8-16(26-20(25-13)33(29,30)12-21(22,23)24)15-5-7-19(28)27(11-15)10-14-4-6-17(31-2)18(9-14)32-3/h4-9,11H,10,12H2,1-3H3
InChIKeyGKSQDDUSIIUTMK-UHFFFAOYSA-N
XLogP3.02
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one (CID 134201822) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one is COc1ccc(Cn2cc(-c3cc(C)nc(S(=O)(=O)CC(F)(F)F)n3)ccc2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is GKSQDDUSIIUTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-13-8-16(26-20(25-13)33(29,30)12-21(22,23)24)15-5-7-19(28)27(11-15)10-14-4-6-17(31-2)18(9-14)32-3/h4-9,11H,10,12H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 483.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134201822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).