2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine; methanesulfonic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine; methanesulfonic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine; methanesulfonic acid CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine; methanesulfonic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine; methanesulfonic acid Traditional Name: mesylic acid; 2-(4-piperonylpiperazino)pyrimidine Formula: C17H22N4O5S MolecularWeight: 394.44538

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

Isomeric SMILES

CS(=O)(=O)O.C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4

InChI

InChI=1S/C16H18N4O2.CH4O3S/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14;1-5(2,3)4/h1-5,10H,6-9,11-12H2;1H3,(H,2,3,4)