2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid

C8H7F3N2O2S — CID 43829381

IUPAC2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
SMILESCc1cnc(C(F)(F)F)nc1SCC(=O)O
InChIInChI=1S/C8H7F3N2O2S/c1-4-2-12-7(8(9,10)11)13-6(4)16-3-5(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyMZXQRJJJPHQWFY-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.98
Rot. Bonds3

About 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid

2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 43829381) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
PubChem CID43829381
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
SMILESCc1cnc(C(F)(F)F)nc1SCC(=O)O
InChIInChI=1S/C8H7F3N2O2S/c1-4-2-12-7(8(9,10)11)13-6(4)16-3-5(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyMZXQRJJJPHQWFY-UHFFFAOYSA-N
XLogP1.98
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-Fluoropyrimidin-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 142476095
{[(4-Amino-2-methylpyrimidin-5-yl)methyl]sulfanyl}acetic acid
CID 350965
2-[2-(Trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
CID 43829373
5-Methyl-4-methylsulfanyl-2-(trifluoromethyl)pyrimidine
CID 43829380
4,4,4-Trifluoro-3-(5-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 63098452
Methyl 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylpropanoate
CID 79076419
Methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 79076522
2-Fluoro-2-pyrimidin-4-ylsulfanylacetic acid
CID 79356782
Ethyl 2-fluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetate
CID 79357714
2-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylacetic acid
CID 79357715
Methyl 2-(2-amino-5-fluoropyrimidin-4-yl)sulfanylacetate
CID 80886083
Methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate
CID 80886350

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid (CID 43829381) is 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid is Cc1cnc(C(F)(F)F)nc1SCC(=O)O.
What is the InChIKey of 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is MZXQRJJJPHQWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c1-4-2-12-7(8(9,10)11)13-6(4)16-3-5(14)15/h2H,3H2,1H3,(H,14,15).
What are the key properties of 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 252.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 43829381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).