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

• ChemBase ID: 252397
• Molecular Formular: C10H14ClN3O3
• Molecular Mass: 259.68946
• Monoisotopic Mass: 259.072369
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)CCl)N)CC(C)C
• Canonical SMILES: ClCC(=O)c1c(=O)[nH]c(=O)n(c1N)CC(C)C
• InChI: InChI=1S/C10H14ClN3O3/c1-5(2)4-14-8(12)7(6(15)3-11)9(16)13-10(14)17/h5H,3-4,12H2,1-2H3,(H,13,16,17)
• InChIKey: HHRJFISOYUHADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(2-chloroacetyl)-1-(2-methylpropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(2-chloroacetyl)-1-(2-methylpropyl)-3H-pyrimidine-2,4-dione
• Synonyms: 6-amino-5-(chloroacetyl)-1-isobutylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD09403606
• PubChem SID: 164308307
• PubChem CID: 42034513

CALCULATED PROPERTIES

• Acid pKa: 9.169049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56553036
• LogD (pH = 7.4): 0.5584552
• Log P: 0.5657013
• Molar Refractivity: 71.9248 cm^3
• Polarizability: 23.799194 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%