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

• ChemBase ID: 229966
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: n1(c(=O)n(c(=O)cc1N)CC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)Cn1c(=O)cc(n(c1=O)Cc1ccccc1)N
• InChI: InChI=1S/C14H15N3O4/c1-21-13(19)9-17-12(18)7-11(15)16(14(17)20)8-10-5-3-2-4-6-10/h2-7H,8-9,15H2,1H3
• InChIKey: WZXSDTZHRVOUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03966907
• PubChem SID: 164285876
• PubChem CID: 2392371

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4376792
• LogD (pH = 7.4): 0.43919292
• Log P: 0.43921226
• Molar Refractivity: 84.165 cm^3
• Polarizability: 28.476187 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%