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

C12H8F3N3O2S — CID 2808194

IUPACmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O2S/c1-20-10(19)7-6-17-11(18-9(7)12(13,14)15)21-8-4-2-3-5-16-8/h2-6H,1H3
InChIKeyIVJVQAJBSGKNFR-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.83
Rot. Bonds3

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

methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808194) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808194
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Namemethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Sc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O2S/c1-20-10(19)7-6-17-11(18-9(7)12(13,14)15)21-8-4-2-3-5-16-8/h2-6H,1H3
InChIKeyIVJVQAJBSGKNFR-UHFFFAOYSA-N
XLogP2.83
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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 methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808194) is methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(Sc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is IVJVQAJBSGKNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c1-20-10(19)7-6-17-11(18-9(7)12(13,14)15)21-8-4-2-3-5-16-8/h2-6H,1H3.
What are the key properties of methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 315.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).