4-amino-6-tert-butyl-1,3,5-triazin-2-ol

• ChemBase ID: 84445
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1c(nc(nc1N)O)C(C)(C)C
• Canonical SMILES: Nc1nc(O)nc(n1)C(C)(C)C
• InChI: InChI=1S/C7H12N4O/c1-7(2,3)4-9-5(8)11-6(12)10-4/h1-3H3,(H3,8,9,10,11,12)
• InChIKey: PTAIFTWNKAGNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-tert-butyl-1,3,5-triazin-2-ol
• IUPAC Traditional name: 4-amino-6-tert-butyl-1,3,5-triazin-2-ol
• Synonyms: 4-amino-6-(tert-butyl)-1,3,5-triazin-2-ol

Database IDs

• CAS Number: 175204-68-9
• MDL Number: MFCD00052785
• PubChem SID: 162071561
• PubChem CID: 689024

CALCULATED PROPERTIES

• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.841742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2782311
• LogD (pH = 7.4): 2.2782683
• Log P: 2.2782688
• Molar Refractivity: 47.4217 cm^3
• Polarizability: 16.735085 Å^3