methyl 4-[[(6-azanylidene-5-cyano-1,3-dimethyl-2-sulfanylidene-pyrimidin-4-yl)-(piperidin-3-ylmethyl)amino]methyl]benzoate

Systemtic Name: methyl 4-[[(6-azanylidene-5-cyano-1,3-dimethyl-2-sulfanylidene-pyrimidin-4-yl)-(piperidin-3-ylmethyl)amino]methyl]benzoate Openeye Name: methyl 4-[[(5-cyano-6-imino-1,3-dimethyl-2-thioxo-pyrimidin-4-yl)-(3-piperidylmethyl)amino]methyl]benzoate CAS Name: 4-[[(5-cyano-6-imino-1,3-dimethyl-2-sulfanylidene-4-pyrimidinyl)-(3-piperidinylmethyl)amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(5-cyano-6-imino-1,3-dimethyl-2-sulfanylidenepyrimidin-4-yl)-(piperidin-3-ylmethyl)amino]methyl]benzoate Traditional Name: 4-[[(5-cyano-6-imino-1,3-dimethyl-2-thioxo-pyrimidin-4-yl)-(3-piperidylmethyl)amino]methyl]benzoic acid methyl ester Formula: C22H28N6O2S MolecularWeight: 440.56172

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=N)N(C1=S)C)C#N)N(CC2CCCNC2)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CN1C(=C(C(=N)N(C1=S)C)C#N)N(CC2CCCNC2)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H28N6O2S/c1-26-19(24)18(11-23)20(27(2)22(26)31)28(14-16-5-4-10-25-12-16)13-15-6-8-17(9-7-15)21(29)30-3/h6-9,16,24-25H,4-5,10,12-14H2,1-3H3