6-hydroxy-1,5,5-trimethyl-4-(propan-2-yl)-1,3-diazinan-2-one

• ChemBase ID: 181065
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(=O)NC(C(C1O)(C)C)C(C)C)C
• Canonical SMILES: CC(C1NC(=O)N(C(C1(C)C)O)C)C
• InChI: InChI=1S/C10H20N2O2/c1-6(2)7-10(3,4)8(13)12(5)9(14)11-7/h6-8,13H,1-5H3,(H,11,14)
• InChIKey: XXMQVDBTPIXIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,5,5-trimethyl-4-(propan-2-yl)-1,3-diazinan-2-one
• IUPAC Traditional name: 6-hydroxy-4-isopropyl-1,5,5-trimethyl-1,3-diazinan-2-one

Database IDs

• PubChem SID: 164236975
• PubChem CID: 4417090

CALCULATED PROPERTIES

• Acid pKa: 12.969565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1071506
• LogD (pH = 7.4): 1.1071494
• Log P: 1.1071506
• Molar Refractivity: 53.9327 cm^3
• Polarizability: 21.401731 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds