6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one

C17H18F6N4O3S — CID 121264803

IUPAC6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
SMILESCCS(=O)(=O)c1ccc(N(C)C)nc1-c1cc(=O)n(CC(F)(F)C(F)C(F)(F)F)cn1
InChIInChI=1S/C17H18F6N4O3S/c1-4-31(29,30)11-5-6-12(26(2)3)25-14(11)10-7-13(28)27(9-24-10)8-16(19,20)15(18)17(21,22)23/h5-7,9,15H,4,8H2,1-3H3
InChIKeyUKRVDJKMMKOGQN-UHFFFAOYSA-N
MW472.41 g/mol
LogP2.70
Rot. Bonds7

About 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one

6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one (PubChem CID 121264803) has the molecular formula C17H18F6N4O3S and a molecular weight of 472.41 g/mol. Its IUPAC name is 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
PubChem CID121264803
Molecular FormulaC17H18F6N4O3S
Molecular Weight472.41 g/mol
Exact Mass472.10
IUPAC Name6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one
SMILESCCS(=O)(=O)c1ccc(N(C)C)nc1-c1cc(=O)n(CC(F)(F)C(F)C(F)(F)F)cn1
InChIInChI=1S/C17H18F6N4O3S/c1-4-31(29,30)11-5-6-12(26(2)3)25-14(11)10-7-13(28)27(9-24-10)8-16(19,20)15(18)17(21,22)23/h5-7,9,15H,4,8H2,1-3H3
InChIKeyUKRVDJKMMKOGQN-UHFFFAOYSA-N
XLogP2.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one with MolForge

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Related Compounds

6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,4,4,5,5-octafluoropentyl)pyrimidin-4-one
CID 121264763
6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
CID 164588991
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,4,4,4-hexafluorobutyl)-4H-pyrimidine-4-thiol
CID 138721523
6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166741
5-ethylsulfonyl-N,N-dimethyl-6-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-3-amine
CID 156834337
2-chloro-6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)pyridine
CID 137395456
6-[5-(3-chloropyrazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-2-(2,2,3,3,3-pentafluoropropyl)-2,7-naphthyridin-1-one
CID 157038122
3-ethylsulfonyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-6-[4-(trifluoromethyl)phenyl]pyridine
CID 126506777
5-(3-ethylsulfonyl-6-propan-2-yloxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834271
5-(3-ethylsulfonyl-6-methoxy-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834252
2-[6-(3,5-difluorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430733
5-ethylsulfonyl-N-methyl-6-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-amine
CID 155102337

Frequently Asked Questions

What is the IUPAC name of 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one (CID 121264803) is 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one is CCS(=O)(=O)c1ccc(N(C)C)nc1-c1cc(=O)n(CC(F)(F)C(F)C(F)(F)F)cn1.
What is the InChIKey of 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
The InChIKey is UKRVDJKMMKOGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O3S/c1-4-31(29,30)11-5-6-12(26(2)3)25-14(11)10-7-13(28)27(9-24-10)8-16(19,20)15(18)17(21,22)23/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one?
6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one has a molecular weight of 472.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-3-(2,2,3,4,4,4-hexafluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 121264803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).