4-(2,4-dichlorophenyl)pyrimidin-2-amine

• ChemBase ID: 124830
• Molecular Formular: C10H7Cl2N3
• Molecular Mass: 240.08868
• Monoisotopic Mass: 239.0017026
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)ccnc1N
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1ccnc(n1)N
• InChI: InChI=1S/C10H7Cl2N3/c11-6-1-2-7(8(12)5-6)9-3-4-14-10(13)15-9/h1-5H,(H2,13,14,15)
• InChIKey: IIQPBSILLIMQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)pyrimidin-2-amine
• Synonyms: 4-(2,4-dichlorophenyl)pyrimidin-2-amine

Database IDs

• PubChem SID: 162219183
• PubChem CID: 4773592

CALCULATED PROPERTIES

• Acid pKa: 16.492039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1330876
• LogD (pH = 7.4): 3.1406631
• Log P: 3.1407607
• Molar Refractivity: 61.7425 cm^3
• Polarizability: 24.375902 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true