6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one

C16H13F8N3O3S — CID 121264763

IUPAC6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cccnc1-c1cc(=O)n(CC(F)(F)C(F)(F)C(F)(F)C(F)F)cn1
InChIInChI=1S/C16H13F8N3O3S/c1-2-31(29,30)10-4-3-5-25-12(10)9-6-11(28)27(8-26-9)7-14(19,20)16(23,24)15(21,22)13(17)18/h3-6,8,13H,2,7H2,1H3
InChIKeyGDQWALBSYBCIOR-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.27
Rot. Bonds8

About 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one

6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one (PubChem CID 121264763) has the molecular formula C16H13F8N3O3S and a molecular weight of 479.35 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
PubChem CID121264763
Molecular FormulaC16H13F8N3O3S
Molecular Weight479.35 g/mol
Exact Mass479.05
IUPAC Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cccnc1-c1cc(=O)n(CC(F)(F)C(F)(F)C(F)(F)C(F)F)cn1
InChIInChI=1S/C16H13F8N3O3S/c1-2-31(29,30)10-4-3-5-25-12(10)9-6-11(28)27(8-26-9)7-14(19,20)16(23,24)15(21,22)13(17)18/h3-6,8,13H,2,7H2,1H3
InChIKeyGDQWALBSYBCIOR-UHFFFAOYSA-N
XLogP3.27
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-Methyl-2-pyridinyl)sulfonylmethyl]-4-pyrido[1,2-a]pyrimidinone
CID 47051838
2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-methylsulfonylpyridin-2-yl)methyl]acetamide
CID 9913570
4-[3-(N-2-pyridylmethyl-N-trifluoroacetylamino)propylthio]pyridine
CID 19079133
3-(4-ethylsulfonylphenyl)-2-pyridin-2-yl-5-(trifluoromethyl)-4H-imidazol-5-ol
CID 67694258
2-Methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]propanamide
CID 90761328
2-[[6-(Trifluoromethyl)-3-pyridinyl]sulfonyl]propanamide
CID 91572554
3-ethylsulfonyl-N-[1-hydroxy-5-(trifluoromethyl)-2-pyridinylidene]pyridine-2-carboxamide
CID 118205938
3-ethylsulfonyl-N-methyl-N-[4-(trifluoromethylsulfinyl)phenyl]pyridine-2-carboxamide
CID 118220467
3-ethylsulfonyl-N-[1-methyl-5-(trifluoromethylsulfonyl)pyridin-2-ylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118533950
3-ethylsulfonyl-N-[1-methyl-4-(trifluoromethyl)pyridin-2-ylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 118533956
(NZ)-N-[(5E)-2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-[(E)-2-(trifluoromethyl)but-2-enylidene]imidazol-4-ylidene]hydroxylamine
CID 118595971
3-[[(3-ethylsulfanyl-2-pyridinyl)-phosphanylmethylidene]amino]-5-(trifluoromethylsulfinyl)-1H-pyridin-2-one
CID 118630246

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one?
The IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one (CID 121264763) is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one is CCS(=O)(=O)c1cccnc1-c1cc(=O)n(CC(F)(F)C(F)(F)C(F)(F)C(F)F)cn1.
What is the InChIKey of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one?
The InChIKey is GDQWALBSYBCIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F8N3O3S/c1-2-31(29,30)10-4-3-5-25-12(10)9-6-11(28)27(8-26-9)7-14(19,20)16(23,24)15(21,22)13(17)18/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one?
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one has a molecular weight of 479.35 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one is sourced from PubChem (CID 121264763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).