2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H8F3N3O2S — CID 79873670

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1ccnc(Sc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C12H8F3N3O2S/c1-6-4-5-16-11(17-6)21-9-7(10(19)20)2-3-8(18-9)12(13,14)15/h2-5H,1H3,(H,19,20)
InChIKeyWDTOFWDLYYPJSA-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.05
Rot. Bonds3

About 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79873670) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79873670
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1ccnc(Sc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C12H8F3N3O2S/c1-6-4-5-16-11(17-6)21-9-7(10(19)20)2-3-8(18-9)12(13,14)15/h2-5H,1H3,(H,19,20)
InChIKeyWDTOFWDLYYPJSA-UHFFFAOYSA-N
XLogP3.05
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79873670) is 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1ccnc(Sc2nc(C(F)(F)F)ccc2C(=O)O)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is WDTOFWDLYYPJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c1-6-4-5-16-11(17-6)21-9-7(10(19)20)2-3-8(18-9)12(13,14)15/h2-5H,1H3,(H,19,20).
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79873670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).