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

Systemtic Name: N2-(furan-2-ylmethyl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2-(2-furylmethyl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(2-furanylmethyl)-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-(2-furfuryl)amine Formula: C20H24N7O3+ MolecularWeight: 410.44966

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=NC(=N3)NCC4=CC=CO4)N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C(=NC(=N3)NCC4=CC=CO4)N)[N+](=O)[O-]

InChI

InChI=1S/C20H23N7O3/c21-18-17(27(28)29)19(24-20(23-18)22-13-16-7-4-12-30-16)26-10-8-25(9-11-26)14-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H3,21,22,23,24)/p+1