5-[(2-butoxyphenyl)methyl]-2-(2-piperazin-1-ylethylsulfanyl)pyrimidine-4,6-diamine hydrate trihydrochloride

Systemtic Name: 5-[(2-butoxyphenyl)methyl]-2-(2-piperazin-1-ylethylsulfanyl)pyrimidine-4,6-diamine hydrate trihydrochloride Openeye Name: 5-[(2-butoxyphenyl)methyl]-2-(2-piperazin-1-ylethylsulfanyl)pyrimidine-4,6-diamine hydrate trihydrochloride CAS Name: 5-[(2-butoxyphenyl)methyl]-2-[2-(1-piperazinyl)ethylthio]pyrimidine-4,6-diamine hydrate trihydrochloride IUPAC Name: 5-[(2-butoxyphenyl)methyl]-2-(2-piperazin-1-ylethylsulfanyl)pyrimidine-4,6-diamine hydrate trihydrochloride Traditional Name: [6-amino-5-(2-butoxybenzyl)-2-(2-piperazinoethylthio)pyrimidin-4-yl]amine hydrate trihydrochloride Formula: C21H37Cl3N6O2S MolecularWeight: 543.98148

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=CC=C1CC2=C(N=C(N=C2N)SCCN3CCNCC3)N.O.Cl.Cl.Cl

Isomeric SMILES

CCCCOC1=CC=CC=C1CC2=C(N=C(N=C2N)SCCN3CCNCC3)N.O.Cl.Cl.Cl

InChI

InChI=1S/C21H32N6OS.3ClH.H2O/c1-2-3-13-28-18-7-5-4-6-16(18)15-17-19(22)25-21(26-20(17)23)29-14-12-27-10-8-24-9-11-27;;;;/h4-7,24H,2-3,8-15H2,1H3,(H4,22,23,25,26);3*1H;1H2