1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 40768
• Molecular Formular: C12H8ClN3O2
• Molecular Mass: 261.66382
• Monoisotopic Mass: 261.03050419
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)Cc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cn(Cc2ccc(cc2)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H8ClN3O2/c13-10-3-1-8(2-4-10)6-16-7-9(5-14)11(17)15-12(16)18/h1-4,7H,6H2,(H,15,17,18)
• InChIKey: SFHZNPBFICHLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-(4-Chlorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00172960
• PubChem SID: 162045531
• PubChem CID: 2763639

CALCULATED PROPERTIES

• Acid pKa: 2.250355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41350645
• LogD (pH = 7.4): -0.43391633
• Log P: 1.5087615
• Molar Refractivity: 65.337 cm^3
• Polarizability: 24.613064 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%