4-(chloromethyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 76752
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: n1c(nc(nc1N1CCCCC1)CCl)N
• Canonical SMILES: ClCc1nc(N)nc(n1)N1CCCCC1
• InChI: InChI=1S/C9H14ClN5/c10-6-7-12-8(11)14-9(13-7)15-4-2-1-3-5-15/h1-6H2,(H2,11,12,13,14)
• InChIKey: VLGDSUDZOVZMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-(chloromethyl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-(Chloromethyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine; 2-Amino-4-(chloromethyl)-6-(piperidin-1-yl)-1,3,5-triazine

Database IDs

• MDL Number: MFCD00836342
• PubChem SID: 162041655
• PubChem CID: 605590

CALCULATED PROPERTIES

• Acid pKa: 15.694569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.324628
• LogD (pH = 7.4): 2.356647
• Log P: 2.3570712
• Molar Refractivity: 63.0622 cm^3
• Polarizability: 22.134829 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant