5-chloro-N-methylpyrimidin-2-amine

• ChemBase ID: 803653
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(cnc(nc1)NC)Cl
• Canonical SMILES: CNc1ncc(cn1)Cl
• InChI: InChI=1S/C5H6ClN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: HJQRIUZBLSDIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-N-methylpyrimidin-2-amine
• Synonyms: 2-PYRIMIDINAMINE, 5-CHLORO-N-METHYL-

Database IDs

• CAS Number: 45715-16-0

CALCULATED PROPERTIES

• Acid pKa: 16.562405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8051168
• LogD (pH = 7.4): 0.8053414
• Log P: 0.8053443
• Molar Refractivity: 37.6669 cm^3
• Polarizability: 13.459955 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%