2-(chloromethyl)-5,6-dimethylfuro[2,3-d]pyrimidin-4-amine

• ChemBase ID: 280300
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: c12c(nc(nc1N)CCl)oc(c2C)C
• Canonical SMILES: ClCc1nc(N)c2c(n1)oc(c2C)C
• InChI: InChI=1S/C9H10ClN3O/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3,(H2,11,12,13)
• InChIKey: RQUUBPZEGDZSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,6-dimethylfuro[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-5,6-dimethylfuro[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(chloromethyl)-5,6-dimethylfuro[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD09702320
• PubChem SID: 180665831
• PubChem CID: 25324021

CALCULATED PROPERTIES

• Acid pKa: 19.746176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2630286
• LogD (pH = 7.4): 2.2630632
• Log P: 2.2630637
• Molar Refractivity: 56.0984 cm^3
• Polarizability: 20.628311 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%