1-(4-acetylphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 39701
• Molecular Formular: C13H9N3O3
• Molecular Mass: 255.22886
• Monoisotopic Mass: 255.06439116
• SMILES: c1(=O)[nH]c(=O)c(cn1c1ccc(C(=O)C)cc1)C#N
• Canonical SMILES: N#Cc1cn(c2ccc(cc2)C(=O)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H9N3O3/c1-8(17)9-2-4-11(5-3-9)16-7-10(6-14)12(18)15-13(16)19/h2-5,7H,1H3,(H,15,18,19)
• InChIKey: NJKLSJSKSFMMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-(4-acetylphenyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-(4-Acetylphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00172915
• PubChem SID: 161003008
• PubChem CID: 2766715

CALCULATED PROPERTIES

• Acid pKa: 1.6749938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5414989
• LogD (pH = 7.4): -1.5470239
• Log P: 0.39584965
• Molar Refractivity: 66.1 cm^3
• Polarizability: 24.61027 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272 °C; 270-272°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%