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

C19H11Cl2F3N2O2S — CID 2808214

IUPAC(4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C19H11Cl2F3N2O2S/c20-12-3-1-11(2-4-12)10-28-17(27)15-9-25-18(26-16(15)19(22,23)24)29-14-7-5-13(21)6-8-14/h1-9H,10H2
InChIKeyQBODWJWVXBSXDH-UHFFFAOYSA-N
MW459.28 g/mol
LogP6.31
Rot. Bonds5

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

(4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808214) has the molecular formula C19H11Cl2F3N2O2S and a molecular weight of 459.28 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808214
Molecular FormulaC19H11Cl2F3N2O2S
Molecular Weight459.28 g/mol
Exact Mass457.99
IUPAC Name(4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C19H11Cl2F3N2O2S/c20-12-3-1-11(2-4-12)10-28-17(27)15-9-25-18(26-16(15)19(22,23)24)29-14-7-5-13(21)6-8-14/h1-9H,10H2
InChIKeyQBODWJWVXBSXDH-UHFFFAOYSA-N
XLogP6.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.28
LogP ≤ 56.31
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-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808214) is (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is QBODWJWVXBSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O2S/c20-12-3-1-11(2-4-12)10-28-17(27)15-9-25-18(26-16(15)19(22,23)24)29-14-7-5-13(21)6-8-14/h1-9H,10H2.
What are the key properties of (4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
(4-chlorophenyl)methyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 459.28 g/mol, XLogP of 6.31, 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-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).