CAS 1251000-26-6

1,1-Dimethylethyl 5,6,7,9-tetrahydro-2-(methylthio)-8H-pyrimido[5,4-e][1,4]diazepine-8-carboxylate

Description:

1,1-Dimethylethyl 5,6,7,9-tetrahydro-2-(methylthio)-8H-pyrimido[5,4-e][1,4]diazepine-8-carboxylate is a complex organic compound characterized by its unique structural features, including a pyrimido-diazepine framework. This compound contains multiple functional groups, such as a carboxylate ester and a methylthio group, which contribute to its chemical reactivity and potential biological activity. The presence of the dimethyl group enhances its steric properties, potentially influencing its interactions with biological targets. The tetrahydro structure indicates that it is a saturated derivative, which may affect its solubility and stability. This compound may exhibit pharmacological properties, making it of interest in medicinal chemistry. Its CAS number, 1251000-26-6, allows for precise identification in chemical databases. Overall, the characteristics of this compound suggest it could be relevant in various fields, including drug development and synthetic chemistry, although specific applications would depend on further research into its biological activity and chemical behavior.

Formula: C₁₃H₂₀N₄O₂S

InChI: InChI=1S/C13H20N4O2S/c1-13(2,3)19-12(18)17-6-5-14-9-7-15-11(20-4)16-10(9)8-17/h7,14H,5-6,8H2,1-4H3

InChI key: InChIKey=BUZHJCCPKMLOCZ-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)N1CC=2C(=CN=C(SC)N2)NCC1

Synonyms:

• 1,1-Dimethylethyl 5,6,7,9-tetrahydro-2-(methylthio)-8H-pyrimido[5,4-e][1,4]diazepine-8-carboxylate
• 8H-Pyrimido[5,4-e][1,4]diazepine-8-carboxylic acid, 5,6,7,9-tetrahydro-2-(methylthio)-, 1,1-dimethylethyl ester