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

• ChemBase ID: 39967
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)Cc1ccccc1
• Canonical SMILES: N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)
• InChIKey: CWPWTXZTZCRWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57712-62-6
• MDL Number: MFCD00172903
• PubChem SID: 161003274
• PubChem CID: 2823137

CALCULATED PROPERTIES

• Acid pKa: 2.5003543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0021288
• LogD (pH = 7.4): -1.0377536
• Log P: 0.9047168
• Molar Refractivity: 60.5322 cm^3
• Polarizability: 22.69232 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 237 °C; 234-237°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%