2-tert-butylpyrimidine-4,6-dicarbaldehyde

• ChemBase ID: 803720
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1c(nc(nc1C=O)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1cc(C=O)nc(n1)C(C)(C)C
• InChI: InChI=1S/C10H12N2O2/c1-10(2,3)9-11-7(5-13)4-8(6-14)12-9/h4-6H,1-3H3
• InChIKey: XQEJIOPXSUUQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidine-4,6-dicarbaldehyde
• IUPAC Traditional name: 2-tert-butylpyrimidine-4,6-dicarbaldehyde
• Synonyms: 2-TERT-BUTYLPYRIMIDINE-4,6-DICARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2946808
• LogD (pH = 7.4): 3.2946813
• Log P: 3.2946813
• Molar Refractivity: 53.4467 cm^3
• Polarizability: 19.654776 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%