5-Bromo-2-(methylsulfanyl)pyrimidin-4(3H)-one

C₅H₅BrN₂OSCAS 81560-03-4221.07 g/mol

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Aryl halide Sulfide

Properties

Molecular formula: C₅H₅BrN₂OS
Molar mass: 221.07 g/mol
Exact mass: 219.9306 Da
logP: 1.25Crippen estimate
Polar surface area: 45.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

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

81560-03-4

SMILES

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

InChIKey

BKWWYXOEVKZFDA-UHFFFAOYSA-N

InChI

InChI=1S/C5H5BrN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)

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Names and synonyms

1 names

5-Bromo-2-methylsulfanyl-3H-pyrimidin-4-one

Work with 5-Bromo-2-(methylsulfanyl)pyrimidin-4(3H)-one

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

3-Bromo-2-hydroxy-6-picoline374633-33-738 % similar 5-Bromo-4-chloro-2-methylsulfanyl-pyrimidine63810-78-638 % similar 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid50593-92-536 % similar 4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester776-53-435 % similar 4,5-Dibromopyridazin-3-one5788-58-934 % similar 4-Amino-2-(methylthio)-6-pyrimidinol1074-41-533 % similar 5-Bromo-2-(methylsulfanyl)pyrimidine14001-67-333 % similar 5-Bromocytosine2240-25-733 % similar

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

Elsewhere

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