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

Systemtic Name: 3-[[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]-(phenylmethyl)amino]propanenitrile Openeye Name: 3-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]amino]propanenitrile CAS Name: 3-[[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]-(phenylmethyl)amino]propanenitrile IUPAC Name: 3-[benzyl-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]propanenitrile Traditional Name: 3-[benzyl-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]amino]propionitrile Formula: C25H27N7O2 MolecularWeight: 457.52758

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)N(CCC#N)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=C(C(=NC=N3)N(CCC#N)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H27N7O2/c26-12-7-13-31(19-22-10-5-2-6-11-22)25-23(32(33)34)24(27-20-28-25)30-16-14-29(15-17-30)18-21-8-3-1-4-9-21/h1-6,8-11,20H,7,13-19H2