2-(dimethylamino)-4-(phenylmethylsulfanyl)-6-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid

Systemtic Name: 2-(dimethylamino)-4-(phenylmethylsulfanyl)-6-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid Openeye Name: 4-benzylsulfanyl-2-(dimethylamino)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic acid CAS Name: 2-(dimethylamino)-4-(phenylmethylthio)-6-(2-pyridinylmethylamino)-5-pyrimidinecarboxylic acid IUPAC Name: 4-benzylsulfanyl-2-(dimethylamino)-6-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid Traditional Name: 4-(benzylthio)-2-(dimethylamino)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic acid Formula: C20H21N5O2S MolecularWeight: 395.47804

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=NC(=C(C(=N1)SCC2=CC=CC=C2)C(=O)O)NCC3=CC=CC=N3

Isomeric SMILES

CN(C)C1=NC(=C(C(=N1)SCC2=CC=CC=C2)C(=O)O)NCC3=CC=CC=N3

InChI

InChI=1S/C20H21N5O2S/c1-25(2)20-23-17(22-12-15-10-6-7-11-21-15)16(19(26)27)18(24-20)28-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,26,27)(H,22,23,24)