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

Systemtic Name: 1-[3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]ethanone Openeye Name: 1-[3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]ethanone CAS Name: 1-[3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]amino]phenyl]ethanone IUPAC Name: 1-[3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone Traditional Name: 1-[3-[[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]phenyl]ethanone Formula: C20H17N5O5 MolecularWeight: 407.37948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H17N5O5/c1-12(26)14-3-2-4-15(8-14)24-20-18(25(27)28)19(22-10-23-20)21-9-13-5-6-16-17(7-13)30-11-29-16/h2-8,10H,9,11H2,1H3,(H2,21,22,23,24)