4-N,6-dimethyl-2-N-(6-methylpyridin-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 114601
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: c1(nc(cc(n1)C)NC)Nc1nc(ccc1)C
• Canonical SMILES: CNc1nc(nc(c1)C)Nc1cccc(n1)C
• InChI: InChI=1S/C12H15N5/c1-8-5-4-6-10(14-8)16-12-15-9(2)7-11(13-3)17-12/h4-7H,1-3H3,(H2,13,14,15,16,17)
• InChIKey: XOSZKKYTBRYYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,6-dimethyl-2-N-(6-methylpyridin-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 4-N,6-dimethyl-2-N-(6-methylpyridin-2-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~,6-dimethyl-N~2~-(6-methylpyridin-2-yl)pyrimidine-2,4-diamine

Database IDs

• MDL Number: MFCD21091728
• PubChem SID: 162099643
• PubChem CID: 56724755

CALCULATED PROPERTIES

• Acid pKa: 10.506335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7741131
• LogD (pH = 7.4): 1.8239969
• Log P: 1.8752084
• Molar Refractivity: 69.0014 cm^3
• Polarizability: 24.87591 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.059

Product Information

• Purity: 95+%