methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H8ClF3N2O2S — CID 2808180

IUPACmethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2S/c1-21-11(20)9-6-18-12(19-10(9)13(15,16)17)22-8-4-2-7(14)3-5-8/h2-6H,1H3
InChIKeyQSMLICSASCYDRQ-UHFFFAOYSA-N
MW348.73 g/mol
LogP4.09
Rot. Bonds3

About methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808180) has the molecular formula C13H8ClF3N2O2S and a molecular weight of 348.73 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808180
Molecular FormulaC13H8ClF3N2O2S
Molecular Weight348.73 g/mol
Exact Mass347.99
IUPAC Namemethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2S/c1-21-11(20)9-6-18-12(19-10(9)13(15,16)17)22-8-4-2-7(14)3-5-8/h2-6H,1H3
InChIKeyQSMLICSASCYDRQ-UHFFFAOYSA-N
XLogP4.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-{2-[(4-chlorophenyl)sulfonyl]hydrazino}-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808132
2-[(4-Chlorobenzyl)sulfanyl]-4-methyl-5-pyrimidinecarboxylic acid
CID 3814647
Benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808203
Ethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808642
Ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808644
Ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808656
Ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808649
Ethyl 2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 717450
Methyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808152
Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
(4-Chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808214
(4-Chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808217

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808180) is methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is QSMLICSASCYDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2S/c1-21-11(20)9-6-18-12(19-10(9)13(15,16)17)22-8-4-2-7(14)3-5-8/h2-6H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 348.73 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).