2-amino-5-bromo-6-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 117493
• Molecular Formular: C10H8BrN3O
• Molecular Mass: 266.09402
• Monoisotopic Mass: 264.98507389
• SMILES: c1(c(nc([nH]c1=O)N)c1ccccc1)Br
• Canonical SMILES: Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br
• InChI: InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
• InChIKey: CIUUIPMOFZIWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-6-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-amino-5-bromo-6-phenyl-3H-pyrimidin-4-one
• Synonyms: 2-amino-5-bromo-6-phenylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD00631172
• PubChem SID: 162102645
• PubChem CID: 65457

CALCULATED PROPERTIES

• Acid pKa: 10.051988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3365183
• LogD (pH = 7.4): 1.3370609
• Log P: 1.3379353
• Molar Refractivity: 61.4409 cm^3
• Polarizability: 22.641861 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.671

Product Information

• Purity: 95+%