4-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid

Systemtic Name: 4-[(2,7-dimethyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid Openeye Name: 4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid CAS Name: 4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoic acid IUPAC Name: 4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoic acid Traditional Name: 4-[(4-keto-2,7-dimethyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoic acid Formula: C21H19N3O3 MolecularWeight: 361.39386

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)NC(=NC2=O)C)CN(CC#C)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H19N3O3/c1-4-9-24(17-7-5-15(6-8-17)21(26)27)12-16-11-18-19(10-13(16)2)22-14(3)23-20(18)25/h1,5-8,10-11H,9,12H2,2-3H3,(H,26,27)(H,22,23,25)