6-(difluoromethyl)-1H-pyrimidin-2-one

CAS No.：

Cat. No.: SC24706

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Product Name :6-(difluoromethyl)-1H-pyrimidin-2-one

Cat. No.: :SC24706

Purity / Specification :—

CAS No. :1522243-39-5

MDL No. :—

Molecular Formula :C₅H₄F₂N₂O

LogP :-1.20

Molecular Weight :146.10

TPSA :41.5

Category :Building Blocks

HSN Code :—

SMILES Code :O=c1nc(C(F)F)cc[nH]1

Melting Point :—

InChI Key : :OFRAPWNZYMPKPZ-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✓ 146.1 Da

LogP ≤ 5✓ -1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

49/100

Fragment / low drug-likeness

Predicted LogP

-1.20log units

Hydrophilic

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.