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Pyrimidine-4-carbaldehyde

CAS No.：
Cat. No.: SC251257
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Product Name :Pyrimidine-4-carbaldehyde
Cat. No.: :SC251257
Purity / Specification :—
CAS No. :2435-50-9
MDL No. :MFCD03789624
Molecular Formula :C5H4N2O
LogP :-0.70
Molecular Weight :108.10
TPSA :42.9
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=Cc1ccncn1
Melting Point :—
InChI Key : :OKULHRWWYCFJAB-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

i
✓ PASS
MW ≤ 500 Da✓ 108.1 Da
LogP ≤ 5✓ -0.70
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

i
50/100

Fragment / low drug-likeness

Predicted LogP

i
-0.70log units

Hydrophilic

CNS Permeability

i

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 42.9Ų · 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.