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

• ChemBase ID: 231436
• Molecular Formular: C13H12ClN3O3
• Molecular Mass: 293.70568
• Monoisotopic Mass: 293.05671894
• SMILES: n1(c(c(c(=O)[nH]c1=O)C(=O)CCl)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
• InChI: InChI=1S/C13H12ClN3O3/c14-6-9(18)10-11(15)17(13(20)16-12(10)19)7-8-4-2-1-3-5-8/h1-5H,6-7,15H2,(H,16,19,20)
• InChIKey: HFPRBXAROQXYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982624
• PubChem SID: 164287346
• PubChem CID: 5100314

CALCULATED PROPERTIES

• Log P: 1.0458713
• Molar Refractivity: 82.7932 cm^3
• Polarizability: 27.798061 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.160543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.045706
• LogD (pH = 7.4): 1.0384833

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%