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

Systemtic Name: methyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate Openeye Name: methyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoate CAS Name: 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]amino]benzoate Traditional Name: 2-[[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]benzoic acid methyl ester Formula: C20H17N5O6 MolecularWeight: 423.37888

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H17N5O6/c1-29-20(26)13-4-2-3-5-14(13)24-19-17(25(27)28)18(22-10-23-19)21-9-12-6-7-15-16(8-12)31-11-30-15/h2-8,10H,9,11H2,1H3,(H2,21,22,23,24)