4-chloro-N-methylpyrimidin-5-amine

• ChemBase ID: 814558
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1(c(ncnc1)Cl)NC
• Canonical SMILES: CNc1cncnc1Cl
• InChI: InChI=1S/C5H6ClN3/c1-7-4-2-8-3-9-5(4)6/h2-3,7H,1H3
• InChIKey: LESYJGDWAQGAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylpyrimidin-5-amine
• IUPAC Traditional name: 4-chloro-N-methylpyrimidin-5-amine
• Synonyms: 4-chloro-N-methylpyrimidin-5-amine

Database IDs

• CAS Number: 933686-36-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34669027
• LogD (pH = 7.4): 0.34673488
• Log P: 0.34673545
• Molar Refractivity: 38.7822 cm^3
• Polarizability: 13.509745 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%