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

• ChemBase ID: 230733
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: n1(c(c(c(=O)n(c1=O)CC)C(=O)CCl)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)CC
• InChI: InChI=1S/C15H16ClN3O3/c1-2-18-14(21)12(11(20)8-16)13(17)19(15(18)22)9-10-6-4-3-5-7-10/h3-7H,2,8-9,17H2,1H3
• InChIKey: LKJDOBQUFMAPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964653
• PubChem SID: 164286643
• PubChem CID: 2384505

CALCULATED PROPERTIES

• Acid pKa: 15.335904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6262865
• LogD (pH = 7.4): 1.6263545
• Log P: 1.6263553
• Molar Refractivity: 92.4385 cm^3
• Polarizability: 31.451706 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%