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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidine Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanyl-5-nitro-pyrimidine CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-[(4-chlorophenyl)thio]-5-nitropyrimidine IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidine Traditional Name: 4-[(4-chlorophenyl)thio]-5-nitro-6-(4-piperonylpiperazino)pyrimidine Formula: C22H20ClN5O4S MolecularWeight: 485.9433

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20ClN5O4S/c23-16-2-4-17(5-3-16)33-22-20(28(29)30)21(24-13-25-22)27-9-7-26(8-10-27)12-15-1-6-18-19(11-15)32-14-31-18/h1-6,11,13H,7-10,12,14H2