6-methyl-2-N-(pyridin-3-yl)pyrimidine-2,4-diamine

• ChemBase ID: 114580
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: c1(nc(cc(n1)C)N)Nc1cnccc1
• Canonical SMILES: Cc1nc(Nc2cccnc2)nc(c1)N
• InChI: InChI=1S/C10H11N5/c1-7-5-9(11)15-10(13-7)14-8-3-2-4-12-6-8/h2-6H,1H3,(H3,11,13,14,15)
• InChIKey: YUDBMSFBAJTXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-N-(pyridin-3-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-2-N-(pyridin-3-yl)pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~2~-pyridin-3-ylpyrimidine-2,4-diamine

Database IDs

• MDL Number: MFCD21091711
• PubChem SID: 162099467
• PubChem CID: 56724738

CALCULATED PROPERTIES

• Acid pKa: 12.078444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53458935
• LogD (pH = 7.4): 0.7476343
• Log P: 0.8476766
• Molar Refractivity: 58.603 cm^3
• Polarizability: 21.272276 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.075

Product Information

• Purity: 95+%