4,6-dimethoxy-2-(piperazin-1-ylmethyl)pyrimidine

• ChemBase ID: 10207
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: c1c(nc(nc1OC)CN1CCNCC1)OC
• Canonical SMILES: COc1nc(CN2CCNCC2)nc(c1)OC
• InChI: InChI=1S/C11H18N4O2/c1-16-10-7-11(17-2)14-9(13-10)8-15-5-3-12-4-6-15/h7,12H,3-6,8H2,1-2H3
• InChIKey: RZNQZUBONDNTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-2-(piperazin-1-ylmethyl)pyrimidine
• IUPAC Traditional name: 4,6-dimethoxy-2-(piperazin-1-ylmethyl)pyrimidine
• Synonyms: 1-[(4,6-Dimethoxypyrimidin-2-yl)methyl]piperazine; 4,6-Dimethoxy-2-(piperazin-1-ylmethyl)pyrimidine

Database IDs

• CAS Number: 387350-76-7
• MDL Number: MFCD01765698
• PubChem SID: 160973514
• PubChem CID: 2736218

CALCULATED PROPERTIES

• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4817836
• LogD (pH = 7.4): -1.0821223
• Log P: 0.7250542
• Molar Refractivity: 65.0845 cm^3
• Polarizability: 25.124704 Å^3

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false