2-N-(4-chloropyridin-2-yl)-4-N,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 114603
• Molecular Formular: C11H12ClN5
• Molecular Mass: 249.69948
• Monoisotopic Mass: 249.07812309
• SMILES: c1(nc(cc(n1)C)NC)Nc1cc(ccn1)Cl
• Canonical SMILES: CNc1nc(nc(c1)C)Nc1nccc(c1)Cl
• InChI: InChI=1S/C11H12ClN5/c1-7-5-9(13-2)16-11(15-7)17-10-6-8(12)3-4-14-10/h3-6H,1-2H3,(H2,13,14,15,16,17)
• InChIKey: SCUOUSBRCNBNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-chloropyridin-2-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-chloropyridin-2-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(4-chloropyridin-2-yl)-N~4~,6-dimethylpyrimidine-2,4-diamine

Database IDs

• MDL Number: MFCD21091730
• PubChem SID: 162100015
• PubChem CID: 56724757

CALCULATED PROPERTIES

• Acid pKa: 9.904093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3922102
• LogD (pH = 7.4): 2.300907
• Log P: 2.3478827
• Molar Refractivity: 69.2147 cm^3
• Polarizability: 25.011211 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.429

Product Information

• Purity: 95+%