4-chloro-6-methyl-2-(piperidin-1-yl)pyrimidine

• ChemBase ID: 115373
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(nc(cc(n1)C)Cl)N1CCCCC1
• Canonical SMILES: Cc1cc(Cl)nc(n1)N1CCCCC1
• InChI: InChI=1S/C10H14ClN3/c1-8-7-9(11)13-10(12-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3
• InChIKey: XUIPGTGXJXTPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(piperidin-1-yl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-piperidin-1-ylpyrimidine

Database IDs

• CAS Number: 42487-70-7
• MDL Number: MFCD08361622
• PubChem SID: 162100517
• PubChem CID: 17606447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.634574
• LogD (pH = 7.4): 2.6424224
• Log P: 2.6425235
• Molar Refractivity: 59.6965 cm^3
• Polarizability: 21.869102 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.079

Product Information

• Purity: 95+%