Tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate

CAS No.：

Cat. No.: SC261674

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Product Name :Tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate

Cat. No.: :SC261674

Purity / Specification :—

CAS No. :1935433-94-5

MDL No. :—

Molecular Formula :C₁₂H₂₁N₃O₃

LogP :0.40

Molecular Weight :255.32

TPSA :61.9

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)N1CCN2C(=O)NCCC2C1

Melting Point :—

InChI Key : :FDLSFQJSNYBLEU-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 255.3 Da

LogP ≤ 5✓ 0.40

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

80/100

Good drug-like profile

Predicted LogP

0.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 61.9Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.