5-[[(3-bromophenyl)amino]methyl]quinazoline-2,4-diamine; ethanoic acid

Systemtic Name: 5-[[(3-bromophenyl)amino]methyl]quinazoline-2,4-diamine; ethanoic acid Openeye Name: acetic acid; 5-[(3-bromoanilino)methyl]quinazoline-2,4-diamine CAS Name: acetic acid; 5-[(3-bromoanilino)methyl]quinazoline-2,4-diamine IUPAC Name: acetic acid; 5-[(3-bromoanilino)methyl]quinazoline-2,4-diamine Traditional Name: acetic acid; (3-bromophenyl)-[(2,4-diaminoquinazolin-5-yl)methyl]amine Formula: C17H18BrN5O2 MolecularWeight: 404.26112

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C1=CC(=CC(=C1)Br)NCC2=C3C(=CC=C2)N=C(N=C3N)N

Isomeric SMILES

CC(=O)O.C1=CC(=CC(=C1)Br)NCC2=C3C(=CC=C2)N=C(N=C3N)N

InChI

InChI=1S/C15H14BrN5.C2H4O2/c16-10-4-2-5-11(7-10)19-8-9-3-1-6-12-13(9)14(17)21-15(18)20-12;1-2(3)4/h1-7,19H,8H2,(H4,17,18,20,21);1H3,(H,3,4)