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

Systemtic Name: 4-[[5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(benzylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C18H15N5O4 MolecularWeight: 365.3428

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CNC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H15N5O4/c24-18(25)13-6-8-14(9-7-13)22-17-15(23(26)27)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,24,25)(H2,19,20,21,22)