3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitro-pyrimidin-2-yl]amino]benzoic acid Formula: C19H24N6O4 MolecularWeight: 400.43166

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1CN)CNC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1CC(CCC1CN)CNC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C19H24N6O4/c20-9-12-4-6-13(7-5-12)10-21-17-16(25(28)29)11-22-19(24-17)23-15-3-1-2-14(8-15)18(26)27/h1-3,8,11-13H,4-7,9-10,20H2,(H,26,27)(H2,21,22,23,24)