3-benzyl-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 82834
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: n1(c(=O)n(C(C)C)cc(c1=O)C#N)Cc1ccccc1
• Canonical SMILES: N#Cc1cn(C(C)C)c(=O)n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C15H15N3O2/c1-11(2)17-10-13(8-16)14(19)18(15(17)20)9-12-6-4-3-5-7-12/h3-7,10-11H,9H2,1-2H3
• InChIKey: CGYSBPLTCJYBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 3-benzyl-1-isopropyl-2,4-dioxopyrimidine-5-carbonitrile
• Synonyms: 3-benzyl-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 175203-47-1
• MDL Number: MFCD00203983
• PubChem SID: 162069953
• PubChem CID: 2779166

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.9017758
• LogD (pH = 7.4): 1.9017758
• Log P: 1.9017758
• Molar Refractivity: 74.5963 cm^3
• Polarizability: 28.198296 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0