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

• ChemBase ID: 114582
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1(nc(cc(n1)C)N)Nc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc(Nc2ccc3c(c2)OCO3)nc(c1)N
• InChI: InChI=1S/C12H12N4O2/c1-7-4-11(13)16-12(14-7)15-8-2-3-9-10(5-8)18-6-17-9/h2-5H,6H2,1H3,(H3,13,14,15,16)
• InChIKey: YYAHLVVPURYAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106968
• PubChem CID: 56724740

CALCULATED PROPERTIES

• Acid pKa: 13.663571
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.41463253
• LogD (pH = 7.4): 1.580817
• Log P: 1.6885824
• Molar Refractivity: 66.5268 cm^3
• Polarizability: 24.660357 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.013

Product Information

• Purity: 95+%