ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H12ClF3N2O2S — CID 2808649

IUPACethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2S/c1-2-23-13(22)11-7-20-14(21-12(11)15(17,18)19)24-8-9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3
InChIKeyXJYNAOQYGKGIIG-UHFFFAOYSA-N
MW376.79 g/mol
LogP4.62
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808649) has the molecular formula C15H12ClF3N2O2S and a molecular weight of 376.79 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808649
Molecular FormulaC15H12ClF3N2O2S
Molecular Weight376.79 g/mol
Exact Mass376.03
IUPAC Nameethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2S/c1-2-23-13(22)11-7-20-14(21-12(11)15(17,18)19)24-8-9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3
InChIKeyXJYNAOQYGKGIIG-UHFFFAOYSA-N
XLogP4.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808649) is ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is XJYNAOQYGKGIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2S/c1-2-23-13(22)11-7-20-14(21-12(11)15(17,18)19)24-8-9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 376.79 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).