2-(pyridin-2-yl)-1,4,5,6-tetrahydropyrimidine-4,6-dione

• ChemBase ID: 246288
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: N1=C(NC(=O)CC1=O)c1ncccc1
• Canonical SMILES: O=C1CC(=O)N=C(N1)c1ccccn1
• InChI: InChI=1S/C9H7N3O2/c13-7-5-8(14)12-9(11-7)6-3-1-2-4-10-6/h1-4H,5H2,(H,11,12,13,14)
• InChIKey: OACKMSQTXSOWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 2-(pyridin-2-yl)-1,5-dihydropyrimidine-4,6-dione
• Synonyms: 2-(pyridin-2-yl)-1,4,5,6-tetrahydropyrimidine-4,6-dione

Database IDs

• PubChem SID: 164302198
• PubChem CID: 71757942

CALCULATED PROPERTIES

• Acid pKa: 6.617611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38701132
• LogD (pH = 7.4): -1.2016858
• Log P: -0.35458702
• Molar Refractivity: 47.2968 cm^3
• Polarizability: 18.122795 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.891

Product Information

• Purity: 95%