2-chloro-4,6-bis(pyrrolidin-1-yl)-1,3,5-triazine

• ChemBase ID: 253166
• Molecular Formular: C11H16ClN5
• Molecular Mass: 253.73124
• Monoisotopic Mass: 253.10942322
• SMILES: n1c(nc(nc1N1CCCC1)Cl)N1CCCC1
• Canonical SMILES: Clc1nc(nc(n1)N1CCCC1)N1CCCC1
• InChI: InChI=1S/C11H16ClN5/c12-9-13-10(16-5-1-2-6-16)15-11(14-9)17-7-3-4-8-17/h1-8H2
• InChIKey: KFYSUMDKLIXYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-bis(pyrrolidin-1-yl)-1,3,5-triazine
• IUPAC Traditional name: 2-chloro-4,6-bis(pyrrolidin-1-yl)-1,3,5-triazine
• Synonyms: 2-chloro-4,6-dipyrrolidin-1-yl-1,3,5-triazine

Database IDs

• MDL Number: MFCD00610863
• PubChem SID: 164309076
• PubChem CID: 255398

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1485233
• LogD (pH = 7.4): 3.1495242
• Log P: 3.149537
• Molar Refractivity: 71.8514 cm^3
• Polarizability: 25.25505 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%