1-cyclopropyl-2-sulfanyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 264682
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: n1c(n(ccc1=O)C1CC1)S
• Canonical SMILES: Sc1nc(=O)ccn1C1CC1
• InChI: InChI=1S/C7H8N2OS/c10-6-3-4-9(5-1-2-5)7(11)8-6/h3-5H,1-2H2,(H,8,10,11)
• InChIKey: QKIYFQKKBDLZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-sulfanyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 1-cyclopropyl-2-sulfanylpyrimidin-4-one
• Synonyms: 1-cyclopropyl-2-sulfanyl-1,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD16039987
• PubChem SID: 164320592
• PubChem CID: 47002260

CALCULATED PROPERTIES

• Acid pKa: 6.665129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8377738
• LogD (pH = 7.4): 0.19933997
• Log P: 0.86436474
• Molar Refractivity: 44.9239 cm^3
• Polarizability: 16.966467 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%