6-propyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 118569
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: [nH]1c(nc(cc1=O)CCC)S
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)S
• InChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
• InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-propyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 2-mercapto-6-propylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD09088829
• PubChem SID: 162102971
• PubChem CID: 657298

CALCULATED PROPERTIES

• Acid pKa: 6.798228
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6272357
• LogD (pH = 7.4): 1.0580333
• Log P: 1.6469913
• Molar Refractivity: 47.5621 cm^3
• Polarizability: 17.684721 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.33

Product Information

• Purity: 95+%