4-{4-amino-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl}phenol

• ChemBase ID: 253180
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c12n(c(c(c1c(ncn2)N)C)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1c2ncnc(c2c(c1C)C)N
• InChI: InChI=1S/C14H14N4O/c1-8-9(2)18(10-3-5-11(19)6-4-10)14-12(8)13(15)16-7-17-14/h3-7,19H,1-2H3,(H2,15,16,17)
• InChIKey: VILCUQQFJSPNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-amino-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl}phenol
• IUPAC Traditional name: 4-{4-amino-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl}phenol
• Synonyms: 4-(4-amino-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenol

Database IDs

• MDL Number: MFCD09040385
• PubChem SID: 164309090
• PubChem CID: 16227674

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.900014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69905025
• LogD (pH = 7.4): 1.9465345
• Log P: 2.0658
• Molar Refractivity: 85.9407 cm^3
• Polarizability: 28.623817 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%