4-[[5-nitro-6-[(4-propan-2-ylphenyl)amino]pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[5-nitro-6-[(4-propan-2-ylphenyl)amino]pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(4-isopropylanilino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-nitro-6-(4-propan-2-ylanilino)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[(6-cumidino-5-nitro-pyrimidin-4-yl)amino]benzoic acid Formula: C20H19N5O4 MolecularWeight: 393.39596

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)C1=CC=C(C=C1)NC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C20H19N5O4/c1-12(2)13-3-7-15(8-4-13)23-18-17(25(28)29)19(22-11-21-18)24-16-9-5-14(6-10-16)20(26)27/h3-12H,1-2H3,(H,26,27)(H2,21,22,23,24)