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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN(C1=CC=CC=C1C(=O)OC)C2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H17N5O6/c1-24(14-6-4-3-5-13(14)20(26)29-2)19-17(25(27)28)18(21-10-22-19)23-12-7-8-15-16(9-12)31-11-30-15/h3-10H,11H2,1-2H3,(H,21,22,23)