2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[(2-pyrimidinylthio)methyl]-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-4-one Traditional Name: 2-(4-piperonylpiperazino)-6-[(2-pyrimidylthio)methyl]-1H-pyrimidin-4-one Formula: C21H22N6O3S MolecularWeight: 438.50278

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=O)C=C(N4)CSC5=NC=CC=N5

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC(=O)C=C(N4)CSC5=NC=CC=N5

InChI

InChI=1S/C21H22N6O3S/c28-19-11-16(13-31-21-22-4-1-5-23-21)24-20(25-19)27-8-6-26(7-9-27)12-15-2-3-17-18(10-15)30-14-29-17/h1-5,10-11H,6-9,12-14H2,(H,24,25,28)