1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one

• ChemBase ID: 54706
• Molecular Formular: C10H11Cl2N5O
• Molecular Mass: 288.13324
• Monoisotopic Mass: 287.03406536
• SMILES: C1(=NCCN1C(=O)C)Nc1c(nc(nc1Cl)C)Cl
• Canonical SMILES: CC(=O)N1CCN=C1Nc1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C10H11Cl2N5O/c1-5-14-8(11)7(9(12)15-5)16-10-13-3-4-17(10)6(2)18/h3-4H2,1-2H3,(H,13,16)
• InChIKey: UPSZQCBUTUCGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydroimidazol-1-yl}ethanone
• Synonyms: 1-Acetyl-2-[(4,6-dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazole; 5-[(1-Acetyl-4,5-dihydro-1H-imidazol-2-yl)amino]-4,6-dichloro-2-methylpyrimidine; 1-{2-[(4,6-Dichloro-2-methylpyrimidin-5-yl)amino]-4,5-dihydro-1H-imidazol-1-yl}ethan-1-one

Database IDs

• CAS Number: 75438-54-9
• MDL Number: MFCD04117980
• PubChem SID: 162059469
• PubChem CID: 12065944

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7527024
• LogD (pH = 7.4): 1.7529575
• Log P: 1.7529607
• Molar Refractivity: 72.066 cm^3
• Polarizability: 25.927795 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 °C; 246°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%