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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC2=C(C(=NC=N2)NCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

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