5-Bromo-4-chloro-2-methylsulfanyl-pyrimidine

C₅H₄BrClN₂SCAS 63810-78-6239.51 g/mol

Open in Covalent MOL file

Aryl halide Sulfide

Properties

Molecular formula: C₅H₄BrClN₂S
Molar mass: 239.51 g/mol
Exact mass: 237.8967 Da
logP: 2.61Crippen estimate
Polar surface area: 25.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed92.7% of notifiers
H315 Causes skin irritation95.1% of notifiers
H318 Causes serious eye damage95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, P501

Identifiers

CAS number

63810-78-6

SMILES

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

InChIKey

XVRYJQACDDVZEI-UHFFFAOYSA-N

InChI

InChI=1S/C5H4BrClN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3

Weigh it out

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Names and synonyms

1 names

5-Bromo-4-chloro-2-(methylsulfanyl)pyrimidine

Work with 5-Bromo-4-chloro-2-methylsulfanyl-pyrimidine

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

4,5-Dichloro-2-(methylsul...99469-85-963 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxaldehyde148256-82-056 % similar 5-Bromo-2,4-dichloropyrimidine36082-50-555 % similar 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid50593-92-554 % similar 5-Bromo-4-chloropyrimidin-2-amine1044767-99-850 % similar 5-Bromo-2-(methylsulfanyl)pyrimidine14001-67-347 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-044 % similar 4-Chloro-2-(methylthio)pyrimidine49844-90-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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