N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide

C₁₈H₁₃BrN₄OCAS 194423-06-8381.23 g/mol

Open in Covalent MOL file

Alkyne Aryl halide Secondary amine

Properties

Molecular formula: C₁₈H₁₃BrN₄O
Molar mass: 381.23 g/mol
Exact mass: 380.0273 Da
Melting point: 274–276 °C
logP: 4.75Crippen estimate
Polar surface area: 70.4 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Identifiers

CAS number

194423-06-8

SMILES

CC#CC(O)=Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1

InChIKey

BTYYWOYVBXILOJ-UHFFFAOYSA-N

InChI

InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)

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Names and synonyms

5 names

2-Butynamide, N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]-
CL 387785
EKI 785
WAY-EKI 785
EKB 785

Work with N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide

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

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

Elsewhere

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