4-[[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(3,5-dimethylphenoxy)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(3,5-dimethylphenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C19H16N4O5 MolecularWeight: 380.35414

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C19H16N4O5/c1-11-7-12(2)9-15(8-11)28-18-16(23(26)27)17(20-10-21-18)22-14-5-3-13(4-6-14)19(24)25/h3-10H,1-2H3,(H,24,25)(H,20,21,22)