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

• ChemBase ID: 248528
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: n1(c2c(c(c1C)C)c(ncn2)N)Cc1occc1
• Canonical SMILES: Nc1ncnc2c1c(C)c(n2Cc1ccco1)C
• InChI: InChI=1S/C13H14N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h3-5,7H,6H2,1-2H3,(H2,14,15,16)
• InChIKey: JOCMWXDUQHVTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103026-12-6
• MDL Number: MFCD06655548
• PubChem SID: 164304438
• PubChem CID: 4962113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5999707
• LogD (pH = 7.4): 1.8540229
• Log P: 2.0028696
• Molar Refractivity: 70.8664 cm^3
• Polarizability: 25.965776 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.243

Product Information

• Purity: 95%