1,6-dimethyl-2-methyl-1,3-diazinan-4-ium

CAS No.：

Cat. No.: SC261785

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Product Name :1,6-dimethyl-2-methyl-1,3-diazinan-4-ium

Cat. No.: :SC261785

Purity / Specification :—

CAS No. :—

MDL No. :—

Molecular Formula :C₇H₁₆N₂

LogP :0.30

Molecular Weight :128.22

TPSA :15.3

Category :CDMO

HSN Code :—

SMILES Code :C[C@@H]1CNC[C@@H](C)N1C

Melting Point :—

InChI Key : :QHVYJSBQXIIROJ-RNFRBKRXSA-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✓ 128.2 Da

LogP ≤ 5✓ 0.30

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

47/100

Fragment / low drug-likeness

Predicted LogP

0.30log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 15.3Å² · 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.