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

• ChemBase ID: 42968
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(c(c(nc(n1)C)O)Cl)N(C)C
• Canonical SMILES: Cc1nc(N(C)C)c(c(n1)O)Cl
• InChI: InChI=1S/C7H10ClN3O/c1-4-9-6(11(2)3)5(8)7(12)10-4/h1-3H3,(H,9,10,12)
• InChIKey: VNTUIOFVQNTWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol
• Synonyms: 5-Chloro-6-(dimethylamino)-2-methylpyrimidin-4-ol; 5-Chloro-6-(dimethylamino)-4-hydroxy-2-methyl-1,3-diazine; 5-Chloro-4-(dimethylamino)-6-hydroxy-2-methylpyrimidine; 5-Chloro-6-(dimethylamino)-2-methyl-4-pyrimidinol

Database IDs

• MDL Number: MFCD11840986
• PubChem SID: 162047731
• PubChem CID: 40148041

CALCULATED PROPERTIES

• Acid pKa: 11.046995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2945335
• LogD (pH = 7.4): 2.2945182
• Log P: 2.2946146
• Molar Refractivity: 49.188 cm^3
• Polarizability: 17.7261 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233 °C; 231-233°C

Safety Information

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

Product Information

• Purity: >95%