6-[(3S)-3-methylpiperidin-1-yl]-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidin-4-amine

Systemtic Name: 6-[(3S)-3-methylpiperidin-1-yl]-5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidin-4-amine Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methyl-1-piperidyl]-5-nitro-pyrimidin-4-amine CAS Name: 6-[(3S)-3-methyl-1-piperidinyl]-5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]-4-pyrimidinamine IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine Traditional Name: [2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidino]-5-nitro-pyrimidin-4-yl]amine Formula: C21H30N7O2+ MolecularWeight: 412.5086

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C(=NC(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)N)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C(=NC(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)N)[N+](=O)[O-]

InChI

InChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)20-18(28(29)30)19(22)23-21(24-20)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24)/p+1/t16-/m0/s1