4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-nitro-6-(1-phenylethylamino)-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoic acid Formula: C19H17N5O4 MolecularWeight: 379.36938

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H17N5O4/c1-12(13-5-3-2-4-6-13)22-17-16(24(27)28)18(21-11-20-17)23-15-9-7-14(8-10-15)19(25)26/h2-12H,1H3,(H,25,26)(H2,20,21,22,23)