3-amino-5-ethyl-5-methylimidazolidine-2,4-dione

• ChemBase ID: 232348
• Molecular Formular: C6H11N3O2
• Molecular Mass: 157.17044
• Monoisotopic Mass: 157.08512661
• SMILES: N1(C(=O)NC(C1=O)(CC)C)N
• Canonical SMILES: CC1(CC)NC(=O)N(C1=O)N
• InChI: InChI=1S/C6H11N3O2/c1-3-6(2)4(10)9(7)5(11)8-6/h3,7H2,1-2H3,(H,8,11)
• InChIKey: PXVDMBBBYFDCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-ethyl-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-ethyl-5-methylimidazolidine-2,4-dione
• Synonyms: 3-Amino-5-ethyl-5-methyl-imidazolidine-2,4-dione

Database IDs

• CAS Number: 1005-88-5
• MDL Number: MFCD04612076
• PubChem SID: 164288258
• PubChem CID: 3707392

CALCULATED PROPERTIES

• Acid pKa: 11.332155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22287269
• LogD (pH = 7.4): -0.2226967
• Log P: -0.22264364
• Molar Refractivity: 39.2614 cm^3
• Polarizability: 14.9826975 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -0.506

Product Information

• Purity: 95%