6-hydroxy-5-(prop-2-en-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 795945
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(c(=O)[nH]cnc1O)CC=C
• Canonical SMILES: Oc1nc[nH]c(=O)c1CC=C
• InChI: InChI=1S/C7H8N2O2/c1-2-3-5-6(10)8-4-9-7(5)11/h2,4H,1,3H2,(H2,8,9,10,11)
• InChIKey: QWYRCXSPNDGEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-(prop-2-en-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-5-(prop-2-en-1-yl)-3H-pyrimidin-4-one
• Synonyms: 5-allyl-6-hydroxypyrimidin-4(3H)-one

Database IDs

• CAS Number: 16019-30-0

CALCULATED PROPERTIES

• Acid pKa: 7.570137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5553145
• LogD (pH = 7.4): 0.32905397
• Log P: 0.55889875
• Molar Refractivity: 49.7409 cm^3
• Polarizability: 15.002584 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%