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

Systemtic Name: N2-[(2S)-butan-2-yl]-5-nitro-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyrimidine-2,4-diamine Openeye Name: 6-(4-benzylpiperazin-4-ium-1-yl)-N2-[(1S)-1-methylpropyl]-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-[(2S)-butan-2-yl]-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-N-[(2S)-butan-2-yl]-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-[(1S)-1-methylpropyl]amine Formula: C19H28N7O2+ MolecularWeight: 386.47132

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC[C@H](C)NC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C19H27N7O2/c1-3-14(2)21-19-22-17(20)16(26(27)28)18(23-19)25-11-9-24(10-12-25)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H3,20,21,22,23)/p+1/t14-/m0/s1