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

• ChemBase ID: 249480
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: c12n(c(c(c1c(ncn2)N)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c2ncnc(c2c(c1C)C)N
• InChI: InChI=1S/C15H16N4O/c1-9-10(2)19(11-4-6-12(20-3)7-5-11)15-13(9)14(16)17-8-18-15/h4-8H,1-3H3,(H2,16,17,18)
• InChIKey: WCUGJOJSGAXETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72578-37-1
• MDL Number: MFCD06655839
• PubChem SID: 164305390
• PubChem CID: 4962416

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7307521
• LogD (pH = 7.4): 1.9783736
• Log P: 2.0975
• Molar Refractivity: 90.423 cm^3
• Polarizability: 30.541718 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%