2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-amine

• ChemBase ID: 114041
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n12c(nc(c1N)c1ccc(cc1)Cl)nccc2
• Canonical SMILES: Clc1ccc(cc1)c1nc2n(c1N)cccn2
• InChI: InChI=1S/C12H9ClN4/c13-9-4-2-8(3-5-9)10-11(14)17-7-1-6-15-12(17)16-10/h1-7H,14H2
• InChIKey: DNXCYUIJNCTNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-amine
• Synonyms: 2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-amine

Database IDs

• MDL Number: MFCD21091627
• PubChem SID: 162100566
• PubChem CID: 14913313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6901567
• LogD (pH = 7.4): 1.7045931
• Log P: 1.7047803
• Molar Refractivity: 68.3123 cm^3
• Polarizability: 26.34794 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.359

Product Information

• Purity: 95%