2-[4-ethyl-5-[(3-methylphenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethanenitrile

Systemtic Name: 2-[4-ethyl-5-[(3-methylphenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethanenitrile Openeye Name: 2-[4-ethyl-6-(4-methylsulfonylpiperazin-1-yl)-5-(m-tolylmethyl)pyrimidin-2-yl]acetonitrile CAS Name: 2-[4-ethyl-5-[(3-methylphenyl)methyl]-6-(4-methylsulfonyl-1-piperazinyl)-2-pyrimidinyl]acetonitrile IUPAC Name: 2-[4-ethyl-5-[(3-methylphenyl)methyl]-6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]acetonitrile Traditional Name: 2-[4-ethyl-6-(4-mesylpiperazino)-5-(3-methylbenzyl)pyrimidin-2-yl]acetonitrile Formula: C21H27N5O2S MolecularWeight: 413.53638

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NC(=N1)CC#N)N2CCN(CC2)S(=O)(=O)C)CC3=CC=CC(=C3)C

Isomeric SMILES

CCC1=C(C(=NC(=N1)CC#N)N2CCN(CC2)S(=O)(=O)C)CC3=CC=CC(=C3)C

InChI

InChI=1S/C21H27N5O2S/c1-4-19-18(15-17-7-5-6-16(2)14-17)21(24-20(23-19)8-9-22)25-10-12-26(13-11-25)29(3,27)28/h5-7,14H,4,8,10-13,15H2,1-3H3