6-amino-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 160212
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(=O)[nH]c(=O)n(c(c1)N)CC(C)C
• Canonical SMILES: CC(Cn1c(N)cc(=O)[nH]c1=O)C
• InChI: InChI=1S/C8H13N3O2/c1-5(2)4-11-6(9)3-7(12)10-8(11)13/h3,5H,4,9H2,1-2H3,(H,10,12,13)
• InChIKey: QTAYOSNLQPIPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1-(2-methylpropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-Amino-1-isobutyluracil; 4-Amino-3-isobutylpyrimidine-2,6-dione; 6-Amino-1-isobutyl-1H-pyrimidine-2,4-dione

Database IDs

• CAS Number: 56075-75-3
• MDL Number: MFCD00091886
• PubChem SID: 162254347
• PubChem CID: 853898

CALCULATED PROPERTIES

• Acid pKa: 9.968445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10967557
• LogD (pH = 7.4): 0.110308014
• Log P: 0.1114889
• Molar Refractivity: 57.5462 cm^3
• Polarizability: 18.106443 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: White to Off-White Solid
• Melting Point: 270-273°C
• Hydrophobicity(logP): 0.13

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95%