2-(azepan-1-yl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidin-4-amine

Systemtic Name: 2-(azepan-1-yl)-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidin-4-amine Openeye Name: 2-(azepan-1-yl)-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-amine CAS Name: 2-(1-azepanyl)-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-pyrimidinamine IUPAC Name: 2-(azepan-1-yl)-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine Traditional Name: [2-(azepan-1-yl)-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-4-yl]amine Formula: C21H30N7O2+ MolecularWeight: 412.5086

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C2=NC(=C(C(=N2)N)[N+](=O)[O-])N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C21H29N7O2/c22-19-18(28(29)30)20(24-21(23-19)27-10-6-1-2-7-11-27)26-14-12-25(13-15-26)16-17-8-4-3-5-9-17/h3-5,8-9H,1-2,6-7,10-16H2,(H2,22,23,24)/p+1