4-hydroxy-6-methyl-2-(piperidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 18490
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1c(nc(c(c1O)C=O)C)N1CCCCC1
• Canonical SMILES: O=Cc1c(C)nc(nc1O)N1CCCCC1
• InChI: InChI=1S/C11H15N3O2/c1-8-9(7-15)10(16)13-11(12-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,13,16)
• InChIKey: DUSWZCFKWDXOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-hydroxy-6-methyl-2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 4-Hydroxy-6-methyl-2-piperidin-1-yl-pyrimidine-5-carbaldehyde

Database IDs

• MDL Number: MFCD01807082
• PubChem SID: 160981797
• PubChem CID: 778701

CALCULATED PROPERTIES

• Acid pKa: 12.124181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4716356
• LogD (pH = 7.4): 2.4716873
• Log P: 2.4716961
• Molar Refractivity: 62.7088 cm^3
• Polarizability: 22.463928 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false