4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-phenylsulfanyl-pyrimidine

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-phenylsulfanyl-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-phenylsulfanyl-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-6-(phenylthio)pyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-phenylsulfanylpyrimidine Traditional Name: 5-nitro-4-(phenylthio)-6-(4-piperonylpiperazino)pyrimidine Formula: C22H21N5O4S MolecularWeight: 451.49824

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)SC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C(=NC=N4)SC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O4S/c28-27(29)20-21(23-14-24-22(20)32-17-4-2-1-3-5-17)26-10-8-25(9-11-26)13-16-6-7-18-19(12-16)31-15-30-18/h1-7,12,14H,8-11,13,15H2