N4-(3-methylphenyl)-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-4,6-diamine

Systemtic Name: N4-(3-methylphenyl)-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-4,6-diamine Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-N4-(m-tolyl)-5-nitro-pyrimidine-4,6-diamine CAS Name: N4-(3-methylphenyl)-5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-4,6-diamine IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine Traditional Name: [6-amino-2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-yl]-(m-tolyl)amine Formula: C22H26N7O2+ MolecularWeight: 420.48754

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC2=NC(=NC(=C2[N+](=O)[O-])N)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)NC2=NC(=NC(=C2[N+](=O)[O-])N)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N7O2/c1-16-6-5-9-18(14-16)24-21-19(29(30)31)20(23)25-22(26-21)28-12-10-27(11-13-28)15-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H3,23,24,25,26)/p+1