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

Systemtic Name: methyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate Openeye Name: methyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]benzoate CAS Name: 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]-methylamino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate Traditional Name: 2-[methyl-[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C21H19N5O6 MolecularWeight: 437.40546

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H19N5O6/c1-25(15-6-4-3-5-14(15)21(27)30-2)20-18(26(28)29)19(23-11-24-20)22-10-13-7-8-16-17(9-13)32-12-31-16/h3-9,11H,10,12H2,1-2H3,(H,22,23,24)