benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C18H12F3N3O2S — CID 2808204

IUPACbenzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Sc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O2S/c19-18(20,21)15-13(16(25)26-11-12-6-2-1-3-7-12)10-23-17(24-15)27-14-8-4-5-9-22-14/h1-10H,11H2
InChIKeyGPMWLVLZNPDJJB-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.40
Rot. Bonds5

About benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808204) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808204
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Namebenzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Sc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O2S/c19-18(20,21)15-13(16(25)26-11-12-6-2-1-3-7-12)10-23-17(24-15)27-14-8-4-5-9-22-14/h1-10H,11H2
InChIKeyGPMWLVLZNPDJJB-UHFFFAOYSA-N
XLogP4.40
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808204) is benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCc1ccccc1)c1cnc(Sc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is GPMWLVLZNPDJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c19-18(20,21)15-13(16(25)26-11-12-6-2-1-3-7-12)10-23-17(24-15)27-14-8-4-5-9-22-14/h1-10H,11H2.
What are the key properties of benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 391.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).