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

C19H12ClF3N2O2S — CID 2808203

IUPACbenzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C19H12ClF3N2O2S/c20-13-6-8-14(9-7-13)28-18-24-10-15(16(25-18)19(21,22)23)17(26)27-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyKGLGSVVSPKSOKL-UHFFFAOYSA-N
MW424.83 g/mol
LogP5.66
Rot. Bonds5

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

benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808203) has the molecular formula C19H12ClF3N2O2S and a molecular weight of 424.83 g/mol. Its IUPAC name is benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808203
Molecular FormulaC19H12ClF3N2O2S
Molecular Weight424.83 g/mol
Exact Mass424.03
IUPAC Namebenzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C19H12ClF3N2O2S/c20-13-6-8-14(9-7-13)28-18-24-10-15(16(25-18)19(21,22)23)17(26)27-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyKGLGSVVSPKSOKL-UHFFFAOYSA-N
XLogP5.66
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.83
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808203) is benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is KGLGSVVSPKSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2S/c20-13-6-8-14(9-7-13)28-18-24-10-15(16(25-18)19(21,22)23)17(26)27-11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 424.83 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).