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

• ChemBase ID: 114608
• Molecular Formular: C11H13N5
• Molecular Mass: 215.25442
• Monoisotopic Mass: 215.11709544
• SMILES: c1(nc(cc(n1)C)NC)Nc1cnccc1
• Canonical SMILES: CNc1nc(Nc2cccnc2)nc(c1)C
• InChI: InChI=1S/C11H13N5/c1-8-6-10(12-2)16-11(14-8)15-9-4-3-5-13-7-9/h3-7H,1-2H3,(H2,12,14,15,16)
• InChIKey: HHYJTPUBUQTPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091735
• PubChem SID: 162099604
• PubChem CID: 56724762

CALCULATED PROPERTIES

• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.063481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16428265
• LogD (pH = 7.4): 1.0657045
• Log P: 1.1493807
• Molar Refractivity: 64.0964 cm^3
• Polarizability: 23.111012 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 0.394

Product Information

• Purity: 95+%