5-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol

• ChemBase ID: 42971
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1CCCC1
• Canonical SMILES: Cc1nc(N2CCCC2)c(c(n1)O)Cl
• InChI: InChI=1S/C9H12ClN3O/c1-6-11-8(7(10)9(14)12-6)13-4-2-3-5-13/h2-5H2,1H3,(H,11,12,14)
• InChIKey: UWQVOKUBVYDGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol
• Synonyms: 5-Chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-ol; 1-(5-Chloro-6-hydroxy-2-methylpyrimidin-4-yl)pyrrolidine; 5-Chloro-4-hydroxy-2-methyl-6-(pyrrolidin-1-yl)pyrimidine; 5-Chloro-2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinol

Database IDs

• MDL Number: MFCD12025849
• PubChem SID: 162047734
• PubChem CID: 40148044

CALCULATED PROPERTIES

• Acid pKa: 11.03918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.669615
• LogD (pH = 7.4): 2.6695902
• Log P: 2.6696882
• Molar Refractivity: 56.729 cm^3
• Polarizability: 20.666876 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 265 °C; 261-265°C

Safety Information

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

Product Information

• Purity: >95%