2-[5,5-dimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinan-4-yl]acetic acid

• ChemBase ID: 24996
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C1(C(NC(=O)NC1C(C)C)CC(=O)O)(C)C
• Canonical SMILES: CC(C1NC(=O)NC(C1(C)C)CC(=O)O)C
• InChI: InChI=1S/C11H20N2O3/c1-6(2)9-11(3,4)7(5-8(14)15)12-10(16)13-9/h6-7,9H,5H2,1-4H3,(H,14,15)(H2,12,13,16)
• InChIKey: ZBAUWHVYDITMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5,5-dimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinan-4-yl]acetic acid
• IUPAC Traditional name: (6-isopropyl-5,5-dimethyl-2-oxo-1,3-diazinan-4-yl)acetic acid
• Synonyms: (6-Isopropyl-5,5-dimethyl-2-oxohexahydropyrimidin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD03165063
• PubChem SID: 160988303
• PubChem CID: 4601908

CALCULATED PROPERTIES

• Acid pKa: 4.672608
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13568373
• LogD (pH = 7.4): -1.6421367
• Log P: 1.0224615
• Molar Refractivity: 58.4603 cm^3
• Polarizability: 23.17595 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false