5-(2-chlorophenyl)pyrimidin-4-amine

• ChemBase ID: 124859
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: c1(c(ncnc1)N)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cncnc1N
• InChI: InChI=1S/C10H8ClN3/c11-9-4-2-1-3-7(9)8-5-13-6-14-10(8)12/h1-6H,(H2,12,13,14)
• InChIKey: ADTRWRAHTJEMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)pyrimidin-4-amine
• IUPAC Traditional name: 5-(2-chlorophenyl)pyrimidin-4-amine
• Synonyms: 5-(2-chlorophenyl)pyrimidin-4-amine

Database IDs

• PubChem SID: 162219212
• PubChem CID: 232575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9100212
• LogD (pH = 7.4): 2.064136
• Log P: 2.0665371
• Molar Refractivity: 57.6772 cm^3
• Polarizability: 22.497349 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true