4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine

C13H10ClF3N2O2S — CID 19588586

IUPAC4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H10ClF3N2O2S/c1-2-22(20,21)12-18-10(7-11(19-12)13(15,16)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKeyKNCXPBDBWIVBKM-UHFFFAOYSA-N
MW350.75 g/mol
LogP3.61
Rot. Bonds3

About 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine

4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 19588586) has the molecular formula C13H10ClF3N2O2S and a molecular weight of 350.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID19588586
Molecular FormulaC13H10ClF3N2O2S
Molecular Weight350.75 g/mol
Exact Mass350.01
IUPAC Name4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCCS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H10ClF3N2O2S/c1-2-22(20,21)12-18-10(7-11(19-12)13(15,16)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3
InChIKeyKNCXPBDBWIVBKM-UHFFFAOYSA-N
XLogP3.61
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
2-((2-Chlorobenzyl)sulfonyl)-4-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidine
CID 2766487
Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
2-Methylsulfonyl-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3236803
1-[(4-Chlorophenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202023
Methyl 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 2035866
4-(Difluoromethyl)-6-(4-methylphenyl)-2-(methylsulfonyl)pyrimidine
CID 4247905
2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 798404
Pyrimidine,2-MeSO-4-CF3-6-phenyl
CID 1084317
2-((4-Chlorobenzyl)sulfonyl)-4-methyl-6,7-dihydro-5H-cyclopenta(d)pyrimidine
CID 2766486
4-(4-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 2823401
4-(4-Fluorophenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 2987363

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 19588586) is 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine is CCS(=O)(=O)c1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is KNCXPBDBWIVBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2S/c1-2-22(20,21)12-18-10(7-11(19-12)13(15,16)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 350.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19588586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).