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

Systemtic Name: N2-(3-methylphenyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2-(m-tolyl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(3-methylphenyl)-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-methylphenyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-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(=C(C(=N2)N)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)NC2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N7O2/c1-16-6-5-9-18(14-16)24-22-25-20(23)19(29(30)31)21(26-22)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