2-[(propan-2-yl)amino]pyrimidine-5-carbaldehyde

• ChemBase ID: 307945
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1(ncc(cn1)C=O)NC(C)C
• Canonical SMILES: O=Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C8H11N3O/c1-6(2)11-8-9-3-7(5-12)4-10-8/h3-6H,1-2H3,(H,9,10,11)
• InChIKey: IMBOMYGUCUKZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(isopropylamino)pyrimidine-5-carbaldehyde
• Synonyms: 2-(isopropylamino)pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 959239-00-0
• MDL Number: MFCD09864453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6870228
• LogD (pH = 7.4): 0.68718284
• Log P: 0.68718493
• Molar Refractivity: 48.6135 cm^3
• Polarizability: 17.114208 Å^3
• Polar Surface Area: 54.88 Å^2