5-bromo-2-chloro-1H-pyrimidin-6-one

CAS No.：

Cat. No.: SC25978

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Product Name :5-bromo-2-chloro-1H-pyrimidin-6-one

Cat. No.: :SC25978

Purity / Specification :—

CAS No. :844843-37-4

MDL No. :MFCD21789372

Molecular Formula :C₄H₂BrClN₂O

LogP :1.20

Molecular Weight :209.43

TPSA :41.5

Category :Building Blocks

HSN Code :—

SMILES Code :C1=C(C(=O)NC(=N1)Cl)Br

Melting Point :—

InChI Key : :GIRDZQOHBHZJCC-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✓ 209.4 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

72/100

Good drug-like profile

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 41.5Å² · 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.