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

Systemtic Name: 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile Openeye Name: 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile CAS Name: 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitro-4-pyrimidinyl]-(2-cyanoethyl)amino]propanenitrile IUPAC Name: 3-[[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile Traditional Name: 3-[2-cyanoethyl-[5-nitro-6-(piperonylamino)pyrimidin-4-yl]amino]propionitrile Formula: C18H17N7O4 MolecularWeight: 395.37208

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C18H17N7O4/c19-5-1-7-24(8-2-6-20)18-16(25(26)27)17(22-11-23-18)21-10-13-3-4-14-15(9-13)29-12-28-14/h3-4,9,11H,1-2,7-8,10,12H2,(H,21,22,23)