4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C20H17N5O4 MolecularWeight: 391.38008

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C3=C(C(=NC=N3)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C3=C(C(=NC=N3)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H17N5O4/c26-20(27)14-5-7-16(8-6-14)23-18-17(25(28)29)19(22-12-21-18)24-10-9-13-3-1-2-4-15(13)11-24/h1-8,12H,9-11H2,(H,26,27)(H,21,22,23)