2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-pyrimidin-4-amine; methanesulfonic acid; hydrate

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-pyrimidin-4-amine; methanesulfonic acid; hydrate Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methyl-pyrimidin-4-amine; methanesulfonic acid; hydrate CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-N-methyl-4-pyrimidinamine; methanesulfonic acid; hydrate IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-methylpyrimidin-4-amine; methanesulfonic acid; hydrate Traditional Name: mesylic acid; methyl-[2-(4-piperonylpiperazino)pyrimidin-4-yl]amine; hydrate Formula: C19H31N5O9S2 MolecularWeight: 537.60754

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC(=NC=C1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4.CS(=O)(=O)O.CS(=O)(=O)O.O

Isomeric SMILES

CNC1=NC(=NC=C1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4.CS(=O)(=O)O.CS(=O)(=O)O.O

InChI

InChI=1S/C17H21N5O2.2CH4O3S.H2O/c1-18-16-4-5-19-17(20-16)22-8-6-21(7-9-22)11-13-2-3-14-15(10-13)24-12-23-14;2*1-5(2,3)4;/h2-5,10H,6-9,11-12H2,1H3,(H,18,19,20);2*1H3,(H,2,3,4);1H2