tert-butyl 4-[[2-azanyl-4-oxidanylidene-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoate

Systemtic Name: tert-butyl 4-[[2-azanyl-4-oxidanylidene-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoate Openeye Name: tert-butyl 4-[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoate CAS Name: 4-[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[2-amino-4-oxo-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoate Traditional Name: 4-[[2-amino-4-keto-5-(trifluoromethyl)-1H-quinazolin-6-yl]methylamino]benzoic acid tert-butyl ester Formula: C21H21F3N4O3 MolecularWeight: 434.41165

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21F3N4O3/c1-20(2,3)31-18(30)11-4-7-13(8-5-11)26-10-12-6-9-14-15(16(12)21(22,23)24)17(29)28-19(25)27-14/h4-9,26H,10H2,1-3H3,(H3,25,27,28,29)