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

• ChemBase ID: 13106
• Molecular Formular: C15H25N7
• Molecular Mass: 303.4059
• Monoisotopic Mass: 303.21714384
• SMILES: n1c(nc(nc1N1CCCC1)N1CCNCC1)N1CCCC1
• Canonical SMILES: N1CCN(CC1)c1nc(nc(n1)N1CCCC1)N1CCCC1
• InChI: InChI=1S/C15H25N7/c1-2-8-20(7-1)13-17-14(21-9-3-4-10-21)19-15(18-13)22-11-5-16-6-12-22/h16H,1-12H2
• InChIKey: XCVMKCYUNNAQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-4,6-bis(pyrrolidin-1-yl)-1,3,5-triazine
• IUPAC Traditional name: 2-(piperazin-1-yl)-4,6-bis(pyrrolidin-1-yl)-1,3,5-triazine
• Synonyms: 2-Piperazin-1-yl-4,6-di-pyrrolidin-1-yl-[1,3,5]triazine

Database IDs

• CAS Number: 111668-00-9
• MDL Number: MFCD03043090
• PubChem SID: 160976413
• PubChem CID: 649745

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8127314
• LogD (pH = 7.4): 1.0420276
• Log P: 2.4918883
• Molar Refractivity: 91.4828 cm^3
• Polarizability: 32.511616 Å^3
• Polar Surface Area: 60.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false