4-[[2-azanyl-4-oxidanylidene-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid

Systemtic Name: 4-[[2-azanyl-4-oxidanylidene-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid Openeye Name: 4-[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid CAS Name: 4-[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid IUPAC Name: 4-[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid Traditional Name: 4-[[2-amino-4-keto-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid Formula: C17H13F3N4O3 MolecularWeight: 378.30533

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NCC2=C(C3=C(C=C2)NC(=NC3=O)N)C(F)(F)F

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)NCC2=C(C3=C(C=C2)NC(=NC3=O)N)C(F)(F)F

InChI

InChI=1S/C17H13F3N4O3/c18-17(19,20)13-9(3-6-11-12(13)14(25)24-16(21)23-11)7-22-10-4-1-8(2-5-10)15(26)27/h1-6,22H,7H2,(H,26,27)(H3,21,23,24,25)