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

Systemtic Name: 2-methylpropyl 4-[[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[5-nitro-6-(3-pyridylmethylamino)pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[5-nitro-6-(3-pyridinylmethylamino)-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(3-pyridylmethylamino)pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C21H22N6O4 MolecularWeight: 422.43718

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)NCC3=CN=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CN=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N6O4/c1-14(2)12-31-21(28)16-5-7-17(8-6-16)26-20-18(27(29)30)19(24-13-25-20)23-11-15-4-3-9-22-10-15/h3-10,13-14H,11-12H2,1-2H3,(H2,23,24,25,26)