2-methylpropyl 4-[[5-nitro-6-[(3-nitrophenyl)amino]pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-[(3-nitrophenyl)amino]pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(3-nitroanilino)-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H20N6O6 MolecularWeight: 452.4201

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC(=CC=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC(=CC=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H20N6O6/c1-13(2)11-33-21(28)14-6-8-15(9-7-14)24-19-18(27(31)32)20(23-12-22-19)25-16-4-3-5-17(10-16)26(29)30/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25)