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

Systemtic Name: methyl 4-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]oxybenzoate Openeye Name: methyl 4-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]oxybenzoate CAS Name: 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]oxy]benzoic acid methyl ester IUPAC Name: methyl 4-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]oxybenzoate Traditional Name: 4-[5-nitro-6-(piperonylamino)pyrimidin-4-yl]oxybenzoic acid methyl ester Formula: C20H16N4O7 MolecularWeight: 424.36364

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)OC2=NC=NC(=C2[N+](=O)[O-])NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H16N4O7/c1-28-20(25)13-3-5-14(6-4-13)31-19-17(24(26)27)18(22-10-23-19)21-9-12-2-7-15-16(8-12)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,21,22,23)