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

Systemtic Name: 3-[2-cyanoethyl-[5-nitro-6-[4-(phenylmethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanenitrile Openeye Name: 3-[[6-(4-benzyl-1-piperidyl)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile CAS Name: 3-[2-cyanoethyl-[5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-4-pyrimidinyl]amino]propanenitrile IUPAC Name: 3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile Traditional Name: 3-[[6-(4-benzylpiperidino)-5-nitro-pyrimidin-4-yl]-(2-cyanoethyl)amino]propionitrile Formula: C22H25N7O2 MolecularWeight: 419.4796

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CC2=CC=CC=C2)C3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1CC2=CC=CC=C2)C3=C(C(=NC=N3)N(CCC#N)CCC#N)[N+](=O)[O-]

InChI

InChI=1S/C22H25N7O2/c23-10-4-12-27(13-5-11-24)21-20(29(30)31)22(26-17-25-21)28-14-8-19(9-15-28)16-18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-9,12-16H2