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

C20H14ClF3N2O2S — CID 2808217

IUPAC(4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCc1ccc(Sc2ncc(C(=O)OCc3ccc(Cl)cc3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H14ClF3N2O2S/c1-12-2-8-15(9-3-12)29-19-25-10-16(17(26-19)20(22,23)24)18(27)28-11-13-4-6-14(21)7-5-13/h2-10H,11H2,1H3
InChIKeyVYPBZBVULDRGLY-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.97
Rot. Bonds5

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

(4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808217) has the molecular formula C20H14ClF3N2O2S and a molecular weight of 438.86 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808217
Molecular FormulaC20H14ClF3N2O2S
Molecular Weight438.86 g/mol
Exact Mass438.04
IUPAC Name(4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCc1ccc(Sc2ncc(C(=O)OCc3ccc(Cl)cc3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H14ClF3N2O2S/c1-12-2-8-15(9-3-12)29-19-25-10-16(17(26-19)20(22,23)24)18(27)28-11-13-4-6-14(21)7-5-13/h2-10H,11H2,1H3
InChIKeyVYPBZBVULDRGLY-UHFFFAOYSA-N
XLogP5.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808217) is (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is Cc1ccc(Sc2ncc(C(=O)OCc3ccc(Cl)cc3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is VYPBZBVULDRGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S/c1-12-2-8-15(9-3-12)29-19-25-10-16(17(26-19)20(22,23)24)18(27)28-11-13-4-6-14(21)7-5-13/h2-10H,11H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
(4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 438.86 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).