6-(methoxymethyl)-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 306456
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: [nH]1c(nc(cc1=O)COC)SC
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)SC
• InChI: InChI=1S/C7H10N2O2S/c1-11-4-5-3-6(10)9-7(8-5)12-2/h3H,4H2,1-2H3,(H,8,9,10)
• InChIKey: OWIFCBBLFPQMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(methoxymethyl)-2-(methylsulfanyl)-3H-pyrimidin-4-one
• Synonyms: 6-(methoxymethyl)-2-(methylthio)pyrimidin-4(3H)-one

Database IDs

• CAS Number: 68087-13-8
• MDL Number: MFCD00052618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6628897
• LogD (pH = 7.4): 0.64487016
• Log P: 0.66312593
• Molar Refractivity: 49.383 cm^3
• Polarizability: 18.41254 Å^3
• Polar Surface Area: 50.69 Å^2