1-(2-amino-4,6-dichloropyrimidin-5-yl)ethan-1-one

• ChemBase ID: 814574
• Molecular Formular: C6H5Cl2N3O
• Molecular Mass: 206.0294
• Monoisotopic Mass: 204.98096716
• SMILES: C(=O)(C)c1c(nc(nc1Cl)N)Cl
• Canonical SMILES: CC(=O)c1c(Cl)nc(nc1Cl)N
• InChI: InChI=1S/C6H5Cl2N3O/c1-2(12)3-4(7)10-6(9)11-5(3)8/h1H3,(H2,9,10,11)
• InChIKey: MNIRHXPEAFXWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4,6-dichloropyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4,6-dichloropyrimidin-5-yl)ethanone
• Synonyms: 1-(2-amino-4,6-dichloropyrimidin-5-yl)ethanone

Database IDs

• CAS Number: 848697-05-2

CALCULATED PROPERTIES

• Acid pKa: 14.632622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1056854
• LogD (pH = 7.4): 1.1056867
• Log P: 1.1056868
• Molar Refractivity: 49.5037 cm^3
• Polarizability: 17.517782 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%