4-amino-N-(2H3)methyl-1-methyl-1H-imidazole-5-carboxamide

• ChemBase ID: 160038
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(c(ncn1C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)ncn1C
• InChI: InChI=1S/C6H10N4O/c1-8-6(11)4-5(7)9-3-10(4)2/h3H,7H2,1-2H3,(H,8,11)
• InChIKey: ZKLBVKAZENBDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(^2H₃)methyl-1-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-(^2H₃)methyl-3-methylimidazole-4-carboxamide
• Synonyms: 5-Amino-3-methyl-3H-imidazole-4-carboxylic Acid Methyl-d3-amide; 4-Amino-N,1-dimethyl-1H-imidazole-5-carboxamide-d3; 4-Amino-N,1-dimethyl-5-imidazolecarboxamide-d3

Database IDs

• PubChem SID: 162254173
• PubChem CID: 46780253

CALCULATED PROPERTIES

• Acid pKa: 15.742332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6429053
• LogD (pH = 7.4): -0.51368344
• Log P: -0.5116991
• Molar Refractivity: 42.776 cm^3
• Polarizability: 14.795092 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol

DETAILS

Toronto Research Chemicals - A605177

An intermediate for the synthesis of Labelled Paraxanthine.