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

• ChemBase ID: 229417
• Molecular Formular: C14H14ClN3O3
• Molecular Mass: 307.73226
• Monoisotopic Mass: 307.072369
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CCl)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)C
• InChI: InChI=1S/C14H14ClN3O3/c1-17-13(20)11(10(19)7-15)12(16)18(14(17)21)8-9-5-3-2-4-6-9/h2-6H,7-8,16H2,1H3
• InChIKey: PWRYAZROQMECNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03966915
• PubChem SID: 164285327
• PubChem CID: 2392391

CALCULATED PROPERTIES

• Acid pKa: 15.34342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2694782
• LogD (pH = 7.4): 1.2695465
• Log P: 1.2695473
• Molar Refractivity: 87.6899 cm^3
• Polarizability: 29.623873 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%