5,6-dimethyl-7-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 249482
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1(c2c(c(c1C)C)c(ncn2)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c2ncnc(c2c(c1C)C)N
• InChI: InChI=1S/C15H16N4/c1-9-5-4-6-12(7-9)19-11(3)10(2)13-14(16)17-8-18-15(13)19/h4-8H,1-3H3,(H2,16,17,18)
• InChIKey: PDGMDLPWPGHAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-7-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethyl-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethyl-7-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD06655841
• PubChem SID: 164305392
• PubChem CID: 4962418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.450681
• LogD (pH = 7.4): 2.6982818
• Log P: 2.8174
• Molar Refractivity: 89.001 cm^3
• Polarizability: 29.818224 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.677

Product Information

• Purity: 95%