2-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60866
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1c(ncnc1N)NCc1occc1
• Canonical SMILES: Nc1ncnc(n1)NCc1ccco1
• InChI: InChI=1S/C8H9N5O/c9-7-11-5-12-8(13-7)10-4-6-2-1-3-14-6/h1-3,5H,4H2,(H3,9,10,11,12,13)
• InChIKey: WWAKIQZEDXQUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(2-Furylmethyl)-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD19103544
• PubChem SID: 162026607
• PubChem CID: 10877954

CALCULATED PROPERTIES

• Acid pKa: 13.393808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3759041
• LogD (pH = 7.4): 0.63723755
• Log P: 0.641876
• Molar Refractivity: 54.3113 cm^3
• Polarizability: 18.292978 Å^3
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false