4-tert-butyl-6-methoxy-1,3,5-triazin-2-amine

• ChemBase ID: 37118
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1(nc(nc(n1)OC)N)C(C)(C)C
• Canonical SMILES: COc1nc(N)nc(n1)C(C)(C)C
• InChI: InChI=1S/C8H14N4O/c1-8(2,3)5-10-6(9)12-7(11-5)13-4/h1-4H3,(H2,9,10,11,12)
• InChIKey: ZDTIVGJTJOIJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-methoxy-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-tert-butyl-6-methoxy-1,3,5-triazin-2-amine
• Synonyms: 4-tert-Butyl-6-methoxy-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD00052784
• PubChem SID: 161000425
• PubChem CID: 698866

CALCULATED PROPERTIES

• Acid pKa: 15.386656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3575437
• LogD (pH = 7.4): 2.3615835
• Log P: 2.3616352
• Molar Refractivity: 51.904 cm^3
• Polarizability: 18.633724 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false