2-methylpropyl 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(1-phenylethylamino)-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C23H25N5O4 MolecularWeight: 435.4757

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)NC(C)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C23H25N5O4/c1-15(2)13-32-23(29)18-9-11-19(12-10-18)27-22-20(28(30)31)21(24-14-25-22)26-16(3)17-7-5-4-6-8-17/h4-12,14-16H,13H2,1-3H3,(H2,24,25,26,27)