2-(3-benzyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

• ChemBase ID: 115947
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1(c(=O)c(c([nH]c1=O)C)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c(=O)n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C14H14N2O4/c1-9-11(7-12(17)18)13(19)16(14(20)15-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,20)(H,17,18)
• InChIKey: AGQSFVOGVCUDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (1-benzyl-4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetic acid
• Synonyms: (3-benzyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD11695554
• PubChem SID: 162100711
• PubChem CID: 28690502

CALCULATED PROPERTIES

• Acid pKa: 4.139857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56095403
• LogD (pH = 7.4): -2.2586894
• Log P: 0.8148083
• Molar Refractivity: 71.9212 cm^3
• Polarizability: 27.076773 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.794

Product Information

• Purity: 95%