5,5-dimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinane-4-carboxylic acid

• ChemBase ID: 24995
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(C(NC(=O)NC1C(C)C)C(=O)O)(C)C
• Canonical SMILES: O=C1NC(C(C)C)C(C(N1)C(=O)O)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-5(2)6-10(3,4)7(8(13)14)12-9(15)11-6/h5-7H,1-4H3,(H,13,14)(H2,11,12,15)
• InChIKey: HXNAXIYCAPYAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinane-4-carboxylic acid
• IUPAC Traditional name: 6-isopropyl-5,5-dimethyl-2-oxo-1,3-diazinane-4-carboxylic acid
• Synonyms: 6-Isopropyl-5,5-dimethyl-2-oxohexahydropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09971849
• PubChem SID: 160988302
• PubChem CID: 46736063

CALCULATED PROPERTIES

• Acid pKa: 4.1505594
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.427947
• LogD (pH = 7.4): -2.1288426
• Log P: 0.93763804
• Molar Refractivity: 53.836 cm^3
• Polarizability: 21.348757 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false