5-bromo-6-(dimethylamino)-2-methylpyrimidin-4-ol

• ChemBase ID: 43161
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: c1(c(c(nc(n1)C)O)Br)N(C)C
• Canonical SMILES: Cc1nc(N(C)C)c(c(n1)O)Br
• InChI: InChI=1S/C7H10BrN3O/c1-4-9-6(11(2)3)5(8)7(12)10-4/h1-3H3,(H,9,10,12)
• InChIKey: PJNLLXKFEPHNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(dimethylamino)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-bromo-6-(dimethylamino)-2-methylpyrimidin-4-ol
• Synonyms: 5-Bromo-6-(dimethylamino)-2-methyl-4-pyrimidinol; 5-Bromo-6-(dimethylamino)-2-methylpyrimidin-4-ol; 5-Bromo-4-(dimethylamino)-6-hydroxy-2-methylpyrimidine

Database IDs

• MDL Number: MFCD12025867
• PubChem SID: 162047924
• PubChem CID: 40148063

CALCULATED PROPERTIES

• Acid pKa: 11.078972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5020838
• LogD (pH = 7.4): 2.5020826
• Log P: 2.5021722
• Molar Refractivity: 52.006 cm^3
• Polarizability: 18.719185 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%