2-{[6-chloro-3-(2H3)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]methyl}benzonitrile

• ChemBase ID: 164222
• Molecular Formular: C13H10ClN3O2
• Molecular Mass: 275.6904
• Monoisotopic Mass: 275.04615426
• SMILES: c1c(=O)n(c(=O)n(c1Cl)Cc1ccccc1C#N)C
• Canonical SMILES: N#Cc1ccccc1Cn1c(Cl)cc(=O)n(c1=O)C
• InChI: InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
• InChIKey: BVUJISIVAHYNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-chloro-3-(^2H₃)methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[6-chloro-3-(^2H₃)methyl-2,4-dioxopyrimidin-1-yl]methyl}benzonitrile
• Synonyms: 2-[(6-Chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-benzonitrile-d3

Database IDs

• PubChem SID: 162258357
• PubChem CID: 71314719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8419416
• LogD (pH = 7.4): 1.8419416
• Log P: 1.8419416
• Molar Refractivity: 80.9471 cm^3
• Polarizability: 26.551104 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C365472

Alogliptin-d3 (A575427) intermediate.