methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]acetate

• ChemBase ID: 229433
• Molecular Formular: C16H16ClN3O5
• Molecular Mass: 365.76834
• Monoisotopic Mass: 365.07784831
• SMILES: n1(c(=O)n(c(=O)c(c1N)C(=O)CCl)CC(=O)OC)Cc1ccccc1
• Canonical SMILES: ClCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)CC(=O)OC
• InChI: InChI=1S/C16H16ClN3O5/c1-25-12(22)9-20-15(23)13(11(21)7-17)14(18)19(16(20)24)8-10-5-3-2-4-6-10/h2-6H,7-9,18H2,1H3
• InChIKey: VNXUBAJLDDCREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[4-amino-3-benzyl-5-(2-chloroacetyl)-2,6-dioxopyrimidin-1-yl]acetate
• Synonyms: [4-Amino-3-benzyl-5-(2-chloro-acetyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-acetic acid methyl ester

Database IDs

• MDL Number: MFCD03658005
• PubChem SID: 164285343
• PubChem CID: 2339296

CALCULATED PROPERTIES

• Acid pKa: 15.3441305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8933566
• LogD (pH = 7.4): 0.89342386
• Log P: 0.8934247
• Molar Refractivity: 98.5436 cm^3
• Polarizability: 34.15604 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.915

Product Information

• Purity: 95%