4-[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl]sulfanyl-2-ethyl-6-methyl-pyrimidine-5-carboxylic acid

Systemtic Name: 4-[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl]sulfanyl-2-ethyl-6-methyl-pyrimidine-5-carboxylic acid Openeye Name: 4-[2-(2-cyanoethylamino)-2-oxo-ethyl]sulfanyl-2-ethyl-6-methyl-pyrimidine-5-carboxylic acid CAS Name: 4-[[2-(2-cyanoethylamino)-2-oxoethyl]thio]-2-ethyl-6-methyl-5-pyrimidinecarboxylic acid IUPAC Name: 4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-2-ethyl-6-methylpyrimidine-5-carboxylic acid Traditional Name: 4-[[2-(2-cyanoethylamino)-2-keto-ethyl]thio]-2-ethyl-6-methyl-pyrimidine-5-carboxylic acid Formula: C13H16N4O3S MolecularWeight: 308.35614

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=C(C(=N1)SCC(=O)NCCC#N)C(=O)O)C

Isomeric SMILES

CCC1=NC(=C(C(=N1)SCC(=O)NCCC#N)C(=O)O)C

InChI

InChI=1S/C13H16N4O3S/c1-3-9-16-8(2)11(13(19)20)12(17-9)21-7-10(18)15-6-4-5-14/h3-4,6-7H2,1-2H3,(H,15,18)(H,19,20)