2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C7H5F3N2O2S — CID 6624680

IUPAC2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O2S/c1-15-6-11-2-3(5(13)14)4(12-6)7(8,9)10/h2H,1H3,(H,13,14)
InChIKeyZKPUESBDOBYRQN-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.92
Rot. Bonds2

About 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 6624680) has the molecular formula C7H5F3N2O2S and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID6624680
Molecular FormulaC7H5F3N2O2S
Molecular Weight238.19 g/mol
Exact Mass238.00
IUPAC Name2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O2S/c1-15-6-11-2-3(5(13)14)4(12-6)7(8,9)10/h2H,1H3,(H,13,14)
InChIKeyZKPUESBDOBYRQN-UHFFFAOYSA-N
XLogP1.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid 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 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 6624680) is 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZKPUESBDOBYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O2S/c1-15-6-11-2-3(5(13)14)4(12-6)7(8,9)10/h2H,1H3,(H,13,14).
What are the key properties of 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 6624680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).