2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 39699
• Molecular Formular: C11H7N3O2
• Molecular Mass: 213.19218
• Monoisotopic Mass: 213.05382648
• SMILES: c1(=O)[nH]c(=O)c(cn1c1ccccc1)C#N
• Canonical SMILES: N#Cc1cn(c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H7N3O2/c12-6-8-7-14(11(16)13-10(8)15)9-4-2-1-3-5-9/h1-5,7H,(H,13,15,16)
• InChIKey: GRVPRICGTDBBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dioxo-1-phenyl-3H-pyrimidine-5-carbonitrile
• Synonyms: 2,4-Dioxo-1-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 6275-84-9
• MDL Number: MFCD00172909
• PubChem SID: 161003006
• PubChem CID: 235105

CALCULATED PROPERTIES

• Acid pKa: 1.675214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0991435
• LogD (pH = 7.4): -1.1046714
• Log P: 0.8382021
• Molar Refractivity: 55.6972 cm^3
• Polarizability: 20.848242 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 299 °C; 296-299°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%