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

• ChemBase ID: 114609
• Molecular Formular: C11H13N5
• Molecular Mass: 215.25442
• Monoisotopic Mass: 215.11709544
• SMILES: c1(nc(cc(n1)C)NC)Nc1ncccc1
• Canonical SMILES: CNc1nc(Nc2ccccn2)nc(c1)C
• InChI: InChI=1S/C11H13N5/c1-8-7-10(12-2)16-11(14-8)15-9-5-3-4-6-13-9/h3-7H,1-2H3,(H2,12,13,14,15,16)
• InChIKey: YFWFPFJONGWDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091736
• PubChem SID: 162100626
• PubChem CID: 56724763

CALCULATED PROPERTIES

• Acid pKa: 10.363066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75789726
• LogD (pH = 7.4): 1.6963849
• Log P: 1.7438382
• Molar Refractivity: 64.4099 cm^3
• Polarizability: 23.111805 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.8

Product Information

• Purity: 95+%