4,6-dimethylfuro[2,3-d]pyrimidin-2-amine

• ChemBase ID: 143978
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: Cc1cc2c(nc(nc2o1)N)C
• Canonical SMILES: Nc1nc(C)c2c(n1)oc(c2)C
• InChI: InChI=1S/C8H9N3O/c1-4-3-6-5(2)10-8(9)11-7(6)12-4/h3H,1-2H3,(H2,9,10,11)
• InChIKey: MSEVJFYMGKQFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylfuro[2,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethylfuro[2,3-d]pyrimidin-2-amine
• Synonyms: 4,6-Dimethylfuro[2,3-d]pyrimidin-2-amine; 4,6-dimethylfuro[2,3-d]pyrimidin-2-amine

Database IDs

• CAS Number: 22727-43-1
• MDL Number: MFCD00461660
• PubChem SID: 162238195
• PubChem CID: 595850

CALCULATED PROPERTIES

• Acid pKa: 16.194157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7536303
• LogD (pH = 7.4): 0.75706846
• Log P: 0.75711244
• Molar Refractivity: 45.9036 cm^3
• Polarizability: 16.929356 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H9N3O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - CBR00422

Other Notes
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Legal Information
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