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

Systemtic Name: 2-methylpropyl 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: isobutyl 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 4-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic acid isobutyl ester Formula: C22H21N5O6 MolecularWeight: 451.43204

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)NC2=C(C(=NC=N2)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O6/c1-13(2)10-31-22(28)14-3-5-15(6-4-14)25-20-19(27(29)30)21(24-11-23-20)26-16-7-8-17-18(9-16)33-12-32-17/h3-9,11,13H,10,12H2,1-2H3,(H2,23,24,25,26)