2-N-(2H-1,3-benzodioxol-5-yl)-4-N,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 114610
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: c1(nc(cc(n1)C)NC)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CNc1nc(Nc2ccc3c(c2)OCO3)nc(c1)C
• InChI: InChI=1S/C13H14N4O2/c1-8-5-12(14-2)17-13(15-8)16-9-3-4-10-11(6-9)19-7-18-10/h3-6H,7H2,1-2H3,(H2,14,15,16,17)
• InChIKey: SSPHSMUNOMQFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2H-1,3-benzodioxol-5-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 2-N-(2H-1,3-benzodioxol-5-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-1,3-benzodioxol-5-yl-N~4~,6-dimethylpyrimidine-2,4-diamine

Database IDs

• MDL Number: MFCD21091737
• PubChem SID: 162099940
• PubChem CID: 56724764

CALCULATED PROPERTIES

• Acid pKa: 13.64861
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.78404665
• LogD (pH = 7.4): 1.9004929
• Log P: 1.9902866
• Molar Refractivity: 72.0202 cm^3
• Polarizability: 26.49396 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.332

Product Information

• Purity: 95+%