4-phenyl-6-(propan-2-yloxy)-1,3,5-triazin-2-amine

• ChemBase ID: 37126
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(nc(nc(n1)OC(C)C)N)c1ccccc1
• Canonical SMILES: CC(Oc1nc(N)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C12H14N4O/c1-8(2)17-12-15-10(14-11(13)16-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14,15,16)
• InChIKey: RUBWCSZMEIWKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-6-(propan-2-yloxy)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-isopropoxy-6-phenyl-1,3,5-triazin-2-amine
• Synonyms: 4-Isopropoxy-6-phenyl-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00450517
• PubChem SID: 161000433
• PubChem CID: 25220465

CALCULATED PROPERTIES

• Acid pKa: 15.2602825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1888387
• LogD (pH = 7.4): 3.1896968
• Log P: 3.1897078
• Molar Refractivity: 78.1557 cm^3
• Polarizability: 25.270868 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false