6-methyl-2-(piperidin-1-yl)pyrimidine-4-carbaldehyde

• ChemBase ID: 245130
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(nc(cc(n1)C)C=O)N1CCCCC1
• Canonical SMILES: O=Cc1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C11H15N3O/c1-9-7-10(8-15)13-11(12-9)14-5-3-2-4-6-14/h7-8H,2-6H2,1H3
• InChIKey: ZUOUBIRNWGSAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(piperidin-1-yl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 6-methyl-2-(piperidin-1-yl)pyrimidine-4-carbaldehyde
• Synonyms: 6-methyl-2-(piperidin-1-yl)pyrimidine-4-carbaldehyde

Database IDs

• MDL Number: MFCD16868039
• PubChem SID: 164301040
• PubChem CID: 62743721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2046366
• LogD (pH = 7.4): 2.2053382
• Log P: 2.205347
• Molar Refractivity: 60.0292 cm^3
• Polarizability: 21.829958 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%