6-amino-5-(2-chloroacetyl)-3-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 231627
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CCl)N)CC(C)C
• Canonical SMILES: ClCC(=O)c1c(N)n(CC(C)C)c(=O)n(c1=O)C
• InChI: InChI=1S/C11H16ClN3O3/c1-6(2)5-15-9(13)8(7(16)4-12)10(17)14(3)11(15)18/h6H,4-5,13H2,1-3H3
• InChIKey: XHTDSDSCNSIIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloroacetyl)-3-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloroacetyl)-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• Synonyms: 6-Amino-5-(2-chloro-acetyl)-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03986433
• PubChem SID: 164287537
• PubChem CID: 2490478

CALCULATED PROPERTIES

• Acid pKa: 15.343574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7893011
• LogD (pH = 7.4): 0.78937644
• Log P: 0.7893774
• Molar Refractivity: 76.8215 cm^3
• Polarizability: 25.617027 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.645

Product Information

• Purity: 95%