5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one

C22H24FN3O4S — CID 157463021

IUPAC5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one
SMILESCCCCS(=O)(=O)Cc1cc(Oc2c(C)cccc2F)nc(-c2ccc(=O)n(C)c2)n1
InChIInChI=1S/C22H24FN3O4S/c1-4-5-11-31(28,29)14-17-12-19(30-21-15(2)7-6-8-18(21)23)25-22(24-17)16-9-10-20(27)26(3)13-16/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyBUDPCSFHPLRBRV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.80
Rot. Bonds8

About 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one

5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one (PubChem CID 157463021) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one
PubChem CID157463021
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one
SMILESCCCCS(=O)(=O)Cc1cc(Oc2c(C)cccc2F)nc(-c2ccc(=O)n(C)c2)n1
InChIInChI=1S/C22H24FN3O4S/c1-4-5-11-31(28,29)14-17-12-19(30-21-15(2)7-6-8-18(21)23)25-22(24-17)16-9-10-20(27)26(3)13-16/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyBUDPCSFHPLRBRV-UHFFFAOYSA-N
XLogP3.80
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2-chloro-6-fluorophenoxy)-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 159896986
2-[4-(butylsulfonylmethyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]oxy-5-fluoro-3-methylbenzonitrile
CID 157303082
5-[6-(butylsulfonylmethyl)-2-(2-chloro-6-methylphenoxy)pyrimidin-4-yl]-3-chloro-1-methylpyridin-2-one
CID 160663487
5-[2-[2-(cyclopropylmethoxy)-6-fluorophenoxy]-6-(propylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 160782960
5-[4-(ethylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)-1,3,5-triazin-2-yl]-1,3-dimethylpyridin-2-one
CID 148625059
5-[6-[[(2R)-butan-2-yl]sulfonylmethyl]-2-(2,6-difluorophenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 148957805
5-[2-(2-chloro-6-methylphenoxy)-6-(2-cyclopropylethylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 159393817
5-[6-[2-(4-ethylphenyl)propyl]-2-(2-fluoro-6-methylphenoxy)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 158201888
3-chloro-5-[2-(2-fluoro-6-methylphenoxy)-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 152790912
5-[2-[2-fluoro-6-(trifluoromethyl)phenoxy]-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1-methylpyridin-2-one
CID 146845655
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
3-methyl-2-[4-(1-methyl-6-oxo-3-pyridinyl)-6-(2-pyridin-3-ylethyl)pyrimidin-2-yl]oxybenzonitrile
CID 152974961

Frequently Asked Questions

What is the IUPAC name of 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one (CID 157463021) is 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one is CCCCS(=O)(=O)Cc1cc(Oc2c(C)cccc2F)nc(-c2ccc(=O)n(C)c2)n1.
What is the InChIKey of 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one?
The InChIKey is BUDPCSFHPLRBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-4-5-11-31(28,29)14-17-12-19(30-21-15(2)7-6-8-18(21)23)25-22(24-17)16-9-10-20(27)26(3)13-16/h6-10,12-13H,4-5,11,14H2,1-3H3.
What are the key properties of 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one?
5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one has a molecular weight of 445.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(butylsulfonylmethyl)-6-(2-fluoro-6-methylphenoxy)pyrimidin-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 157463021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).