3-[2-cyanoethyl-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanenitrile

Systemtic Name: 3-[2-cyanoethyl-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propanenitrile Openeye Name: 3-[[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile CAS Name: 3-[2-cyanoethyl-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]amino]propanenitrile IUPAC Name: 3-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile Traditional Name: 3-[[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propionitrile Formula: C21H24N8O2 MolecularWeight: 420.46766

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C21H24N8O2/c22-8-4-10-27(11-5-9-23)20-19(29(30)31)21(25-17-24-20)28-14-12-26(13-15-28)16-18-6-2-1-3-7-18/h1-3,6-7,17H,4-5,10-16H2