5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid

C₆H₅BrN₂O₂SCAS 50593-92-5249.08 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₆H₅BrN₂O₂S
Molar mass: 249.08 g/mol
Exact mass: 247.9255 Da
logP: 1.66Crippen estimate
Polar surface area: 63.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

50593-92-5

SMILES

CSC1=NC=C(C(=N1)C(=O)O)Br

InChIKey

YJEWVVYJOJJLBP-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)

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Work with 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acid61727-33-165 % similar 5-Bromo-2-methylpyrimidine-4-carboxylic acid100707-39-962 % similar 5-Bromo-4-chloro-2-methylsulfanyl-pyrimidine63810-78-654 % similar 3-Bromopyridine-2-carboxylic acid30683-23-948 % similar 2,3-Pyrazinedicarboxylic acid89-01-042 % similar 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-441 % similar 3-Amino-6-bromo-2-pyrazinecarboxylic acid486424-37-740 % similar 5-Bromo-3-fluoropicolinic acid669066-91-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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