6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-2-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-amine

Systemtic Name: 6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-2-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-amine Openeye Name: 2-(4-benzylpiperazin-1-yl)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-amine CAS Name: 6-(4-ethyl-1-piperazin-4-iumyl)-5-nitro-2-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinamine IUPAC Name: 2-(4-benzylpiperazin-1-yl)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine Traditional Name: [2-(4-benzylpiperazino)-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-yl]amine Formula: C21H31N8O2+ MolecularWeight: 427.52324

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)[N+](=O)[O-]

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C(=NC(=N2)N3CCN(CC3)CC4=CC=CC=C4)N)[N+](=O)[O-]

InChI

InChI=1S/C21H30N8O2/c1-2-25-8-12-27(13-9-25)20-18(29(30)31)19(22)23-21(24-20)28-14-10-26(11-15-28)16-17-6-4-3-5-7-17/h3-7H,2,8-16H2,1H3,(H2,22,23,24)/p+1