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

• ChemBase ID: 48586
• Molecular Formular: C7H10ClN5
• Molecular Mass: 199.6408
• Monoisotopic Mass: 199.06247303
• SMILES: c1(nc(nc(n1)Cl)N)N1CCCC1
• Canonical SMILES: Nc1nc(Cl)nc(n1)N1CCCC1
• InChI: InChI=1S/C7H10ClN5/c8-5-10-6(9)12-7(11-5)13-3-1-2-4-13/h1-4H2,(H2,9,10,11,12)
• InChIKey: YYZMMSGOQWEEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
• Synonyms: 4-Chloro-6-(1-pyrrolidinyl)-1,3,5-triazin-2-ylamine

Database IDs

• MDL Number: MFCD09035496
• PubChem SID: 162053349
• PubChem CID: 23009038

CALCULATED PROPERTIES

• Acid pKa: 15.520836
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8044702
• LogD (pH = 7.4): 1.8067408
• Log P: 1.8067697
• Molar Refractivity: 54.5822 cm^3
• Polarizability: 18.66129 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false