6-chloro-5-methyl-2-(2-methylpropyl)pyrimidin-4-ol

• ChemBase ID: 284152
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(c(c(nc1CC(C)C)O)C)Cl
• Canonical SMILES: CC(Cc1nc(O)c(c(n1)Cl)C)C
• InChI: InChI=1S/C9H13ClN2O/c1-5(2)4-7-11-8(10)6(3)9(13)12-7/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: OHFJLPCWMHOLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methyl-2-(2-methylpropyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-chloro-5-methyl-2-(2-methylpropyl)pyrimidin-4-ol
• Synonyms: 6-chloro-5-methyl-2-(2-methylpropyl)pyrimidin-4-ol

Database IDs

• MDL Number: MFCD20502083
• PubChem SID: 180669683
• PubChem CID: 54595887

CALCULATED PROPERTIES

• Acid pKa: 11.938252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6361814
• LogD (pH = 7.4): 3.6361697
• Log P: 3.636182
• Molar Refractivity: 54.3249 cm^3
• Polarizability: 20.16811 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%