2-hydroxy-3-phenyl-4H-[1,3]diazino[1,2-a]pyrimidin-4-one

• ChemBase ID: 60941
• Molecular Formular: C13H9N3O2
• Molecular Mass: 239.22946
• Monoisotopic Mass: 239.06947654
• SMILES: n12c(nc(c(c1=O)c1ccccc1)O)nccc2
• Canonical SMILES: Oc1nc2ncccn2c(=O)c1c1ccccc1
• InChI: InChI=1S/C13H9N3O2/c17-11-10(9-5-2-1-3-6-9)12(18)16-8-4-7-14-13(16)15-11/h1-8,17H
• InChIKey: MXCFHMLWQVPGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-phenyl-4H-[1,3]diazino[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-hydroxy-3-phenyl-[1,3]diazino[1,2-a]pyrimidin-4-one
• Synonyms: 2-Hydroxy-3-phenyl-4H-pyrimido[1,2-a]pyrimidin-4-one

Database IDs

• MDL Number: MFCD19103570
• PubChem SID: 162026682
• PubChem CID: 56760852

CALCULATED PROPERTIES

• Acid pKa: 7.950329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7436287
• LogD (pH = 7.4): 1.6374413
• Log P: 1.7451673
• Molar Refractivity: 75.8932 cm^3
• Polarizability: 24.630585 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false