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

C21H20F3N3O5S — CID 145445140

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3nc(S(C)(=O)=O)nc(C(F)(F)F)c3C)ccc2=O)cc1OC
InChIInChI=1S/C21H20F3N3O5S/c1-12-18(25-20(33(4,29)30)26-19(12)21(22,23)24)14-6-8-17(28)27(11-14)10-13-5-7-15(31-2)16(9-13)32-3/h5-9,11H,10H2,1-4H3
InChIKeyXQEYHPRFIIODIC-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.10
Rot. Bonds6

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

1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 145445140) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID145445140
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3nc(S(C)(=O)=O)nc(C(F)(F)F)c3C)ccc2=O)cc1OC
InChIInChI=1S/C21H20F3N3O5S/c1-12-18(25-20(33(4,29)30)26-19(12)21(22,23)24)14-6-8-17(28)27(11-14)10-13-5-7-15(31-2)16(9-13)32-3/h5-9,11H,10H2,1-4H3
InChIKeyXQEYHPRFIIODIC-UHFFFAOYSA-N
XLogP3.10
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.10
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-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 145445140) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is COc1ccc(Cn2cc(-c3nc(S(C)(=O)=O)nc(C(F)(F)F)c3C)ccc2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is XQEYHPRFIIODIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-12-18(25-20(33(4,29)30)26-19(12)21(22,23)24)14-6-8-17(28)27(11-14)10-13-5-7-15(31-2)16(9-13)32-3/h5-9,11H,10H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 483.47 g/mol, XLogP of 3.10, 6 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-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 145445140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).