[4-[[2-azanyl-6-(5-bromanyl-2-ethoxy-phenyl)pyrimidin-4-yl]amino]phenyl]boronic acid

Systemtic Name: [4-[[2-azanyl-6-(5-bromanyl-2-ethoxy-phenyl)pyrimidin-4-yl]amino]phenyl]boronic acid Openeye Name: [4-[[2-amino-6-(5-bromo-2-ethoxy-phenyl)pyrimidin-4-yl]amino]phenyl]boronic acid CAS Name: [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)-4-pyrimidinyl]amino]phenyl]boronic acid IUPAC Name: [4-[[2-amino-6-(5-bromo-2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]boronic acid Traditional Name: [4-[[2-amino-6-(5-bromo-2-ethoxy-phenyl)pyrimidin-4-yl]amino]phenyl]boronic acid Formula: C18H18BBrN4O3 MolecularWeight: 429.07552

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC=C(C=C1)NC2=NC(=NC(=C2)C3=C(C=CC(=C3)Br)OCC)N)(O)O

Isomeric SMILES

B(C1=CC=C(C=C1)NC2=NC(=NC(=C2)C3=C(C=CC(=C3)Br)OCC)N)(O)O

InChI

InChI=1S/C18H18BBrN4O3/c1-2-27-16-8-5-12(20)9-14(16)15-10-17(24-18(21)23-15)22-13-6-3-11(4-7-13)19(25)26/h3-10,25-26H,2H2,1H3,(H3,21,22,23,24)