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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Related Compounds

US10023592, Example 360
CID 118021536
US10023592, Example 359
CID 118021740
US10023592, Example 310
CID 118021796
US10023592, Example 307
CID 118021885
US10023592, Example 363
CID 118021992
US10023592, Example 358
CID 118022060
US10023592, Example 357
CID 118022226
US10023592, Example 305
CID 118022238
US10023592, Example 308
CID 118022303
US10023592, Example 511
CID 118027871
US10023592, Example 508
CID 118027872
US10023592, Example 512
CID 118027878

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).