4-amino-6-tert-butyl-1-methyl-1,2-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 101880
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: n1(c(nc(nc1=O)N)C(C)(C)C)C
• Canonical SMILES: Nc1nc(=O)n(c(n1)C(C)(C)C)C
• InChI: InChI=1S/C8H14N4O/c1-8(2,3)5-10-6(9)11-7(13)12(5)4/h1-4H3,(H2,9,11,13)
• InChIKey: YJLLEGOOZBYGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175204-73-6
• MDL Number: MFCD00052806
• PubChem SID: 162089181
• PubChem CID: 689023

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5665275
• LogD (pH = 7.4): 0.5665294
• Log P: 0.5665294
• Molar Refractivity: 48.6865 cm^3
• Polarizability: 18.57016 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH