3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 249313
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C)N
• Canonical SMILES: O=C1NC(C(=O)N1N)(C)CCc1ccccc1
• InChI: InChI=1S/C12H15N3O2/c1-12(10(16)15(13)11(17)14-12)8-7-9-5-3-2-4-6-9/h2-6H,7-8,13H2,1H3,(H,14,17)
• InChIKey: UIXKYGNLIVLFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 3-amino-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD06655698
• PubChem SID: 164305223
• PubChem CID: 4962270

CALCULATED PROPERTIES

• Acid pKa: 11.441157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3555001
• LogD (pH = 7.4): 1.355687
• Log P: 1.355729
• Molar Refractivity: 63.9574 cm^3
• Polarizability: 24.502583 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%