4-(furan-2-yl)-6-oxo-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 249852
• Molecular Formular: C9H5N3O2S
• Molecular Mass: 219.2199
• Monoisotopic Mass: 219.01024742
• SMILES: c1(c(nc([nH]c1=O)S)c1occc1)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(nc1c1ccco1)S
• InChI: InChI=1S/C9H5N3O2S/c10-4-5-7(6-2-1-3-14-6)11-9(15)12-8(5)13/h1-3H,(H2,11,12,13,15)
• InChIKey: NASUXDVGVOXDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-6-oxo-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(furan-2-yl)-6-oxo-2-sulfanyl-1H-pyrimidine-5-carbonitrile
• Synonyms: 4-(2-furyl)-2-mercapto-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD02056488
• PubChem SID: 164305762
• PubChem CID: 1967060

CALCULATED PROPERTIES

• Acid pKa: 6.027116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54453856
• LogD (pH = 7.4): -0.32902983
• Log P: 0.6478373
• Molar Refractivity: 55.7456 cm^3
• Polarizability: 20.443445 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%