4-[2-[4-(2-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]-6-methylsulfanyl-2-phenyl-pyrimidine-5-carbonitrile

Systemtic Name: 4-[2-[4-(2-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]-6-methylsulfanyl-2-phenyl-pyrimidine-5-carbonitrile Openeye Name: 4-[2-[4-(2-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]-6-methylsulfanyl-2-phenyl-pyrimidine-5-carbonitrile CAS Name: 4-[2-[4-(2-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)-1-piperazinyl]ethylthio]-6-(methylthio)-2-phenyl-5-pyrimidinecarbonitrile IUPAC Name: 4-[2-[4-(2-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]-6-methylsulfanyl-2-phenylpyrimidine-5-carbonitrile Traditional Name: 4-[2-[4-(2-cyano-2,3-dihydro-1,4-benzodioxin-5-yl)piperazino]ethylthio]-6-(methylthio)-2-phenyl-pyrimidine-5-carbonitrile Formula: C27H26N6O2S2 MolecularWeight: 530.66434

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C(=NC(=N1)C2=CC=CC=C2)SCCN3CCN(CC3)C4=C5C(=CC=C4)OC(CO5)C#N)C#N

Isomeric SMILES

CSC1=C(C(=NC(=N1)C2=CC=CC=C2)SCCN3CCN(CC3)C4=C5C(=CC=C4)OC(CO5)C#N)C#N

InChI

InChI=1S/C27H26N6O2S2/c1-36-26-21(17-29)27(31-25(30-26)19-6-3-2-4-7-19)37-15-14-32-10-12-33(13-11-32)22-8-5-9-23-24(22)34-18-20(16-28)35-23/h2-9,20H,10-15,18H2,1H3