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

Systemtic Name: 4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidine Openeye Name: 4-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-6-(p-tolylsulfanyl)pyrimidine CAS Name: 4-[4-(3-chlorophenyl)-1-piperazinyl]-6-[(4-methylphenyl)thio]-5-nitropyrimidine IUPAC Name: 4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine Traditional Name: 4-[4-(3-chlorophenyl)piperazino]-5-nitro-6-(p-tolylthio)pyrimidine Formula: C21H20ClN5O2S MolecularWeight: 441.9338

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClN5O2S/c1-15-5-7-18(8-6-15)30-21-19(27(28)29)20(23-14-24-21)26-11-9-25(10-12-26)17-4-2-3-16(22)13-17/h2-8,13-14H,9-12H2,1H3