1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 121443
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: c1(=O)n(c(cc(n1)C)C)CCO.Cl
• Canonical SMILES: Cc1cc(C)nc(=O)n1CCO.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-6-5-7(2)10(3-4-11)8(12)9-6;/h5,11H,3-4H2,1-2H3;1H
• InChIKey: GGKYJCIZGRQFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2-one hydrochloride
• Synonyms: 1-(2-hydroxyethyl)-4,6-dimethylpyrimidin-2(1H)-one hydrochloride

Database IDs

• PubChem SID: 162215796
• PubChem CID: 6603213

CALCULATED PROPERTIES

• Acid pKa: 15.556924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65468574
• LogD (pH = 7.4): -0.6546846
• Log P: -0.6546846
• Molar Refractivity: 46.5634 cm^3
• Polarizability: 17.080748 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl