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

• ChemBase ID: 114574
• Molecular Formular: C11H13N5
• Molecular Mass: 215.25442
• Monoisotopic Mass: 215.11709544
• SMILES: c1(nc(cc(n1)C)N)Nc1ncccc1C
• Canonical SMILES: Cc1nc(nc(c1)N)Nc1ncccc1C
• InChI: InChI=1S/C11H13N5/c1-7-4-3-5-13-10(7)16-11-14-8(2)6-9(12)15-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
• InChIKey: PTFYIJAKPLWNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091705
• PubChem SID: 162099627
• PubChem CID: 56724732

CALCULATED PROPERTIES

• Acid pKa: 10.743777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8496091
• LogD (pH = 7.4): 1.8971877
• Log P: 1.9555554
• Molar Refractivity: 63.9577 cm^3
• Polarizability: 23.036459 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.777

Product Information

• Purity: 95+%