2-methylpropyl 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate

Systemtic Name: 2-methylpropyl 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C23H23N5O6 MolecularWeight: 465.45862

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C23H23N5O6/c1-14(2)11-32-23(29)16-4-6-17(7-5-16)27-22-20(28(30)31)21(25-12-26-22)24-10-15-3-8-18-19(9-15)34-13-33-18/h3-9,12,14H,10-11,13H2,1-2H3,(H2,24,25,26,27)