N2-(3-chlorophenyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine

Systemtic Name: N2-(3-chlorophenyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2-(3-chlorophenyl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(3-chlorophenyl)-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-N-(3-chlorophenyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-(3-chlorophenyl)amine Formula: C21H23ClN7O2+ MolecularWeight: 440.90602

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=NC(=N3)NC4=CC(=CC=C4)Cl)N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=NC(=N3)NC4=CC(=CC=C4)Cl)N)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN7O2/c22-16-7-4-8-17(13-16)24-21-25-19(23)18(29(30)31)20(26-21)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H3,23,24,25,26)/p+1