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

Systemtic Name: 3-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile Openeye Name: 3-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile CAS Name: 3-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-4-pyrimidinyl]-(2-cyanoethyl)amino]propanenitrile IUPAC Name: 3-[[6-(1,3-benzodioxol-5-ylamino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile Traditional Name: 3-[[6-(1,3-benzodioxol-5-ylamino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propionitrile Formula: C17H15N7O4 MolecularWeight: 381.3455

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C17H15N7O4/c18-5-1-7-23(8-2-6-19)17-15(24(25)26)16(20-10-21-17)22-12-3-4-13-14(9-12)28-11-27-13/h3-4,9-10H,1-2,7-8,11H2,(H,20,21,22)