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

Systemtic Name: 5-nitro-N2-phenyl-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-N2-phenyl-pyrimidine-2,4-diamine CAS Name: 5-nitro-N2-phenyl-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-phenyl-amine Formula: C21H24N7O2+ MolecularWeight: 406.46096

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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)N)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C21H23N7O2/c22-19-18(28(29)30)20(25-21(24-19)23-17-9-5-2-6-10-17)27-13-11-26(12-14-27)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H3,22,23,24,25)/p+1