4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

C13H10ClF3N2S — CID 2745452

IUPAC4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(C(F)(F)F)nc(Sc2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H10ClF3N2S/c1-7-8(2)18-12(13(15,16)17)19-11(7)20-10-5-3-9(14)4-6-10/h3-6H,1-2H3
InChIKeyJVWHDJKKWXCOMJ-UHFFFAOYSA-N
MW318.75 g/mol
LogP4.92
Rot. Bonds2

About 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine (PubChem CID 2745452) has the molecular formula C13H10ClF3N2S and a molecular weight of 318.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
PubChem CID2745452
Molecular FormulaC13H10ClF3N2S
Molecular Weight318.75 g/mol
Exact Mass318.02
IUPAC Name4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
SMILESCc1nc(C(F)(F)F)nc(Sc2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H10ClF3N2S/c1-7-8(2)18-12(13(15,16)17)19-11(7)20-10-5-3-9(14)4-6-10/h3-6H,1-2H3
InChIKeyJVWHDJKKWXCOMJ-UHFFFAOYSA-N
XLogP4.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.75
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

acs.jmedchem.1c00409_ST.259
CID 145961183
N-[4-[(4-chlorophenyl)sulfanyl]-6-(trifluoromethyl)-2-pyrimidinyl]-N-ethylamine
CID 1483194
4,5-Dimethyl-2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
CID 2745453
4-[(4-Chlorophenyl)sulfanyl]-6-{[(4-chlorophenyl)sulfanyl]methyl}-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine
CID 2765601
4-(4-Chlorophenyl)sulfanyl-2-(trifluoromethyl)quinazoline
CID 70686117
2-[(2,6-Dichlorobenzyl)sulfanyl]-4-methyl-6-(trifluoromethyl)pyrimidine
CID 1340724
2-Methylsulfanyl-4-phenylsulfanyl-6-(trifluoromethyl)pyrimidine
CID 10494574
4-(4-Chlorophenyl)-6-methylsulfanyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 125508035
2-[(4-Chlorophenyl)sulfanylmethyl]-4-cyclopropyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746305
Pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-6-ethyl-
CID 23423605
4-[(2,4-dichlorophenyl)sulfanyl]-N-ethyl-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483218
4-[(3,4-dichlorophenyl)sulfanyl]-N-ethyl-6-(trifluoromethyl)-2-pyrimidinamine
CID 1483221

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine (CID 2745452) is 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine is Cc1nc(C(F)(F)F)nc(Sc2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is JVWHDJKKWXCOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2S/c1-7-8(2)18-12(13(15,16)17)19-11(7)20-10-5-3-9(14)4-6-10/h3-6H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine?
4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 318.75 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-5,6-dimethyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 2745452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).