2-methyl-6-(propan-2-yl)pyrimidin-4-ol

• ChemBase ID: 57262
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1c(cc(nc1C)C(C)C)O
• Canonical SMILES: Oc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C8H12N2O/c1-5(2)7-4-8(11)10-6(3)9-7/h4-5H,1-3H3,(H,9,10,11)
• InChIKey: BPNVGKGRJUTRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-isopropyl-2-methylpyrimidin-4-ol
• Synonyms: 6-Isopropyl-2-methylpyrimidin-4-ol

Database IDs

• CAS Number: 34126-99-3
• MDL Number: MFCD08061833
• PubChem SID: 162062025
• PubChem CID: 20396000

CALCULATED PROPERTIES

• Acid pKa: 12.709191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.287958
• LogD (pH = 7.4): 2.288004
• Log P: 2.2880065
• Molar Refractivity: 43.434 cm^3
• Polarizability: 16.358149 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%