4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CAS No.：
Cat. No.: SC23445
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Product Name :4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
Cat. No.: :SC23445
Purity / Specification :—
CAS No. :641569-94-0
MDL No. :MFCD11521324
Molecular Formula :C17H14N4O2
LogP :2.60
Molecular Weight :306.32
TPSA :88.0
Category :Building Blocks
HSN Code :—
SMILES Code :Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1
Melting Point :—
InChI Key : :LDLZPHLSVKGFSC-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 306.3 Da
LogP ≤ 5✓ 2.60
HBD ≤ 5✓ 2
HBA ≤ 10✓ 6
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i91/100
Excellent drug-like profile
Predicted LogP
i2.60log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 88.0Ų · 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.