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

Systemtic Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-(phenylmethyl)amino]propanenitrile Openeye Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-benzyl-amino]propanenitrile CAS Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-(phenylmethyl)amino]propanenitrile IUPAC Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-benzylamino]propanenitrile Traditional Name: 3-[benzyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]propionitrile Formula: C26H27N7O4 MolecularWeight: 501.53708

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)N(CCC#N)CC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)N(CCC#N)CC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C26H27N7O4/c27-9-4-10-32(17-20-5-2-1-3-6-20)26-24(33(34)35)25(28-18-29-26)31-13-11-30(12-14-31)16-21-7-8-22-23(15-21)37-19-36-22/h1-3,5-8,15,18H,4,10-14,16-17,19H2