4,6-dimethoxy-2-(piperidin-4-yl)pyrimidine

• ChemBase ID: 10517
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(cc(nc(n1)C1CCNCC1)OC)OC
• Canonical SMILES: COc1nc(nc(c1)OC)C1CCNCC1
• InChI: InChI=1S/C11H17N3O2/c1-15-9-7-10(16-2)14-11(13-9)8-3-5-12-6-4-8/h7-8,12H,3-6H2,1-2H3
• InChIKey: KLBDSBXBSWXRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-(piperidin-4-yl)pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-(piperidin-4-yl)pyrimidine
• Synonyms: 4,6-Dimethoxy-2-piperidin-4-ylpyrimidine; 4,6-Dimethoxy-2-(piperidin-4-yl)pyrimidine

Database IDs

• CAS Number: 849924-99-8
• MDL Number: MFCD03406618
• PubChem SID: 160973824
• PubChem CID: 2761142

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8948233
• LogD (pH = 7.4): -0.9740302
• Log P: 1.4315343
• Molar Refractivity: 61.3317 cm^3
• Polarizability: 23.522388 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false