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

• ChemBase ID: 253295
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1(c2c(c(c1C)C)c(ncn2)N)CC1OCCC1
• Canonical SMILES: Nc1ncnc2c1c(C)c(n2CC1CCCO1)C
• InChI: InChI=1S/C13H18N4O/c1-8-9(2)17(6-10-4-3-5-18-10)13-11(8)12(14)15-7-16-13/h7,10H,3-6H2,1-2H3,(H2,14,15,16)
• InChIKey: NNAQFXXSPQYLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040428
• PubChem SID: 164309205
• PubChem CID: 16227740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22066417
• LogD (pH = 7.4): 1.4824632
• Log P: 1.6367389
• Molar Refractivity: 72.1176 cm^3
• Polarizability: 26.83576 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%