5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one

C20H21FN4O4S — CID 148625059

IUPAC5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)Cc1nc(Oc2c(C)cccc2F)nc(-c2cc(C)c(=O)n(C)c2)n1
InChIInChI=1S/C20H21FN4O4S/c1-5-30(27,28)11-16-22-18(14-9-13(3)19(26)25(4)10-14)24-20(23-16)29-17-12(2)7-6-8-15(17)21/h6-10H,5,11H2,1-4H3
InChIKeyNHAMUMIZWDKMRD-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.72
Rot. Bonds6

About 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one

5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one (PubChem CID 148625059) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one
PubChem CID148625059
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one
SMILESCCS(=O)(=O)Cc1nc(Oc2c(C)cccc2F)nc(-c2cc(C)c(=O)n(C)c2)n1
InChIInChI=1S/C20H21FN4O4S/c1-5-30(27,28)11-16-22-18(14-9-13(3)19(26)25(4)10-14)24-20(23-16)29-17-12(2)7-6-8-15(17)21/h6-10H,5,11H2,1-4H3
InChIKeyNHAMUMIZWDKMRD-UHFFFAOYSA-N
XLogP2.72
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one with MolForge

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Related Compounds

3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 152790912
5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one
CID 157463021
5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one
CID 160663487
5-[6-[[(2R)-butan-2-yl]sulfonylmethyl]-2-(2,6-difluorophenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 148957805
5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 158201888
5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 159896986
5-[6-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 160989743
5-[5-(2,4-difluorophenoxy)-2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methoxy-1-methylpyridin-2-one
CID 147093073
5-[2-[2-(cyclopropylmethoxy)-6-fluorophenoxy]-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 160782960
5-[2-(2,5-dichlorophenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
CID 159686923
5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 146845655
5-[2-cyclopropyl-6-(ethylsulfonylmethyl)-1-methylbenzimidazol-4-yl]-1,3-dimethylpyridin-2-one
CID 147751988

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one (CID 148625059) is 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one is CCS(=O)(=O)Cc1nc(Oc2c(C)cccc2F)nc(-c2cc(C)c(=O)n(C)c2)n1.
What is the InChIKey of 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is NHAMUMIZWDKMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-5-30(27,28)11-16-22-18(14-9-13(3)19(26)25(4)10-14)24-20(23-16)29-17-12(2)7-6-8-15(17)21/h6-10H,5,11H2,1-4H3.
What are the key properties of 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one?
5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 432.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 148625059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).