N-benzyl-6-chloropyrimidin-4-amine

• ChemBase ID: 49894
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1c(cc(nc1)Cl)NCc1ccccc1
• Canonical SMILES: Clc1ncnc(c1)NCc1ccccc1
• InChI: InChI=1S/C11H10ClN3/c12-10-6-11(15-8-14-10)13-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,15)
• InChIKey: XARFPUIPIOPYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-chloropyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-6-chloropyrimidin-4-amine
• Synonyms: N-Benzyl-6-chloro-4-pyrimidinamine

Database IDs

• CAS Number: 61667-16-1
• MDL Number: MFCD00679879
• PubChem SID: 162054657
• PubChem CID: 3771857

CALCULATED PROPERTIES

• Acid pKa: 18.16218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.664385
• LogD (pH = 7.4): 2.66565
• Log P: 2.665666
• Molar Refractivity: 63.7083 cm^3
• Polarizability: 23.041334 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false