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

• ChemBase ID: 48596
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: c1(nc(nc(n1)Cl)N)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nc(N)nc(n1)Cl
• InChI: InChI=1S/C9H14ClN5/c1-6-3-2-4-15(5-6)9-13-7(10)12-8(11)14-9/h6H,2-5H2,1H3,(H2,11,12,13,14)
• InChIKey: USSLPSVVFDJENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561892
• PubChem SID: 162053359
• PubChem CID: 53410094

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6140254
• LogD (pH = 7.4): 2.6162825
• Log P: 2.6163113
• Molar Refractivity: 63.6548 cm^3
• Polarizability: 22.310472 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.520502

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false