5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one

C17H21F2N3O3S — CID 148812031

IUPAC5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
SMILESCCCC(F)(F)c1cnc(CS(C)(=O)=O)nc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C17H21F2N3O3S/c1-5-6-17(18,19)13-8-20-14(10-26(4,24)25)21-15(13)12-7-11(2)16(23)22(3)9-12/h7-9H,5-6,10H2,1-4H3
InChIKeyOQCGZJZSAXSIOF-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.59
Rot. Bonds6

About 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one

5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one (PubChem CID 148812031) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
PubChem CID148812031
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
SMILESCCCC(F)(F)c1cnc(CS(C)(=O)=O)nc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C17H21F2N3O3S/c1-5-6-17(18,19)13-8-20-14(10-26(4,24)25)21-15(13)12-7-11(2)16(23)22(3)9-12/h7-9H,5-6,10H2,1-4H3
InChIKeyOQCGZJZSAXSIOF-UHFFFAOYSA-N
XLogP2.59
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one (CID 148812031) is 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one is CCCC(F)(F)c1cnc(CS(C)(=O)=O)nc1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is OQCGZJZSAXSIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-5-6-17(18,19)13-8-20-14(10-26(4,24)25)21-15(13)12-7-11(2)16(23)22(3)9-12/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 385.44 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-difluorobutyl)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 148812031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).