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

• ChemBase ID: 78208
• Molecular Formular: C15H12N4O4
• Molecular Mass: 312.28018
• Monoisotopic Mass: 312.08585488
• SMILES: N1=C(c2ncccn2)NC(=O)C(C1=O)Oc1ccccc1OC
• Canonical SMILES: COc1ccccc1OC1C(=O)NC(=NC1=O)c1ncccn1
• InChI: InChI=1S/C15H12N4O4/c1-22-9-5-2-3-6-10(9)23-11-14(20)18-13(19-15(11)21)12-16-7-4-8-17-12/h2-8,11H,1H3,(H,18,19,20,21)
• InChIKey: ZJMPECSQUMNGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)-1,4,5,6-tetrahydropyrimidine-4,6-dione
• IUPAC Traditional name: 5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)-1,5-dihydropyrimidine-4,6-dione
• Synonyms: 5-(2-Methoxyphenoxy)-[2,2'-bipyrimidine]-4,6[1H,5H]-dione; 4,6-Dioxo-5-(2-methoxyphenoxy)-[2,2']-bipyrimidine; 5-(2-Methoxyphenoxy)-1H-[2,2']-bipyrimidine-4,6-dione

Database IDs

• CAS Number: 150728-12-4
• MDL Number: MFCD09879703
• PubChem SID: 162104419
• PubChem CID: 11109730

CALCULATED PROPERTIES

• Acid pKa: 10.292296
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7589325
• LogD (pH = 7.4): 0.7583851
• Log P: 0.7589401
• Molar Refractivity: 78.2122 cm^3
• Polarizability: 30.060537 Å^3
• Polar Surface Area: 102.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%