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

Systemtic Name: N2-(2-methoxyethyl)-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-methoxyethyl)-5-nitro-pyrimidine-2,4-diamine CAS Name: N2-(2-methoxyethyl)-5-nitro-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]pyrimidine-2,4-diamine IUPAC Name: 6-(4-benzylpiperazin-4-ium-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine Traditional Name: [4-amino-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-pyrimidin-2-yl]-(2-methoxyethyl)amine Formula: C18H26N7O3+ MolecularWeight: 388.44414

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Descriptors Computed from Structure

Canonical SMILES:

COCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COCCNC1=NC(=C(C(=N1)N)[N+](=O)[O-])N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C18H25N7O3/c1-28-12-7-20-18-21-16(19)15(25(26)27)17(22-18)24-10-8-23(9-11-24)13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H3,19,20,21,22)/p+1