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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-6-(p-tolylsulfanyl)pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[(4-methylphenyl)thio]-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine Traditional Name: 5-nitro-4-(4-piperonylpiperazino)-6-(p-tolylthio)pyrimidine Formula: C23H23N5O4S MolecularWeight: 465.52482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H23N5O4S/c1-16-2-5-18(6-3-16)33-23-21(28(29)30)22(24-14-25-23)27-10-8-26(9-11-27)13-17-4-7-19-20(12-17)32-15-31-19/h2-7,12,14H,8-11,13,15H2,1H3