4-chloro-6-(2-ethylpiperidin-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 48605
• Molecular Formular: C10H16ClN5
• Molecular Mass: 241.72054
• Monoisotopic Mass: 241.10942322
• SMILES: c1(nc(nc(n1)Cl)N)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C10H16ClN5/c1-2-7-5-3-4-6-16(7)10-14-8(11)13-9(12)15-10/h7H,2-6H2,1H3,(H2,12,13,14,15)
• InChIKey: LKFUJFDFDFLJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2-ethylpiperidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(2-ethylpiperidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-(2-ethyl-1-piperidinyl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD13561900
• PubChem SID: 162053368
• PubChem CID: 53410090

CALCULATED PROPERTIES

• Acid pKa: 15.516708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1883035
• LogD (pH = 7.4): 3.190409
• Log P: 3.190436
• Molar Refractivity: 68.126 cm^3
• Polarizability: 24.139244 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false