6-amino-3-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 118825
• Molecular Formular: C11H10FN3O2
• Molecular Mass: 235.2144032
• Monoisotopic Mass: 235.0757048
• SMILES: n1(c(=O)[nH]c(cc1=O)N)Cc1c(F)cccc1
• Canonical SMILES: Nc1cc(=O)n(c(=O)[nH]1)Cc1ccccc1F
• InChI: InChI=1S/C11H10FN3O2/c12-8-4-2-1-3-7(8)6-15-10(16)5-9(13)14-11(15)17/h1-5H,6,13H2,(H,14,17)
• InChIKey: ZSJFGZJVIGGQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
• Synonyms: 6-amino-3-(2-fluorobenzyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD11655575
• PubChem SID: 162102589
• PubChem CID: 45497363

CALCULATED PROPERTIES

• Acid pKa: 10.291082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7322982
• LogD (pH = 7.4): 0.7337817
• Log P: 0.73436075
• Molar Refractivity: 68.631 cm^3
• Polarizability: 21.88065 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.695

Product Information

• Purity: 95+%