structure of (R)-tert-butyl 4-(5-methyl-7-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

(R)-tert-butyl 4-(5-methyl-7-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate

CAS No.: 1001180-21-7
M. Wt: 332.39700
M. Fa: C17H24N4O3
InChI Key: FYSLHZSJYXKKMC-LLVKDONJSA-N
Appearance: Yellow Solid

Names and Identifiers of 1001180-21-7

CAS Number

1001180-21-7

IUPAC Name

tert-butyl 4-[(5R)-5-methyl-7-oxo-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

InChI

InChI=1S/C17H24N4O3/c1-11-9-12(22)14-13(11)15(19-10-18-14)20-5-7-21(8-6-20)16(23)24-17(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1

InChIKey

FYSLHZSJYXKKMC-LLVKDONJSA-N

Canonical SMILES

CC1CC(=O)C2=C1C(=NC=N2)N3CCN(CC3)C(=O)OC(C)(C)C

Isomeric SMILES

C[C@@H]1CC(=O)C2=C1C(=NC=N2)N3CCN(CC3)C(=O)OC(C)(C)C

Physical and chemical properties of 1001180-21-7

Acidity coefficient

3.61±0.40(Predicted)

Boiling Point

484.5±45.0°C at 760 mmHg

Density

1.222±0.06 g/cm3(Predicted)

Exact Mass

332.18500

LogP

2.22650

Molecular Formula

C17H24N4O3

Molecular Weight

332.39700

PSA

75.63000

Storage condition

2-8°C

Applications of 1001180-21-7

This compound has potential applications in medicinal chemistry due to its biological activity profile. It could serve as a lead compound for developing new pharmaceuticals targeting various diseases. Additionally, its unique structure may find applications in materials science or as a building block for synthesizing more complex organic molecules.

Interaction Studies of 1001180-21-7

Interaction studies are crucial for understanding how (R)-tert-butyl 4-(5-methyl-7-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate interacts with biological targets. These studies may include:

  • Binding Affinity Assays: Evaluating how well the compound binds to specific proteins or enzymes.
  • Cellular Uptake Studies: Assessing how efficiently the compound enters cells and its subsequent biological effects.
  • In Vivo Studies: Testing the efficacy and safety of the compound in animal models to predict human responses.

Biological Activity of 1001180-21-7

Preliminary studies suggest that compounds similar to (R)-tert-butyl 4-(5-methyl-7-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate exhibit various biological activities. These may include anti-inflammatory, antimicrobial, and anticancer properties. The unique cyclopenta[d]pyrimidine structure is often associated with bioactive compounds, indicating potential therapeutic applications in treating diseases such as cancer or infections.

Physical sample testing spectrum (NMR) of 1001180-21-7

Physical sample testing spectrum (NMR) of 1001180-21-7