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

• ChemBase ID: 248367
• Molecular Formular: C15H16N4
• Molecular Mass: 252.31434
• Monoisotopic Mass: 252.13749653
• SMILES: n1(c2c(c(c1C)C)c(ncn2)N)Cc1ccccc1
• Canonical SMILES: Nc1ncnc2c1c(C)c(n2Cc1ccccc1)C
• InChI: InChI=1S/C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)
• InChIKey: WVJFFHQKDQYWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56344-53-7
• MDL Number: MFCD06655535
• PubChem SID: 164304277
• PubChem CID: 3000181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5325967
• LogD (pH = 7.4): 2.7908661
• Log P: 2.942623
• Molar Refractivity: 78.4755 cm^3
• Polarizability: 29.116362 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.067

Product Information

• Purity: 95%