2-amino-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol

• ChemBase ID: 277638
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(c(c(nc1N)C)CCO)O
• Canonical SMILES: OCCc1c(C)nc(nc1O)N
• InChI: InChI=1S/C7H11N3O2/c1-4-5(2-3-11)6(12)10-7(8)9-4/h11H,2-3H2,1H3,(H3,8,9,10,12)
• InChIKey: OJXFZYFYTJJGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-amino-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol
• Synonyms: 2-amino-5-(2-hydroxyethyl)-6-methylpyrimidin-4-ol

Database IDs

• MDL Number: MFCD00053573
• PubChem SID: 164333548
• PubChem CID: 246722

CALCULATED PROPERTIES

• Acid pKa: 12.681372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.15709211
• LogD (pH = 7.4): -0.1568362
• Log P: -0.15683067
• Molar Refractivity: 45.8255 cm^3
• Polarizability: 16.343302 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.113

Product Information

• Purity: 95%