4-methoxy-2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 265089
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: n1c(N2CCNCC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCNCC1
• InChI: InChI=1S/C9H14N4O/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
• InChIKey: UWNRWWIRIZDKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-methoxy-2-(piperazin-1-yl)pyrimidine
• Synonyms: 4-methoxy-2-(piperazin-1-yl)pyrimidine; 4-methoxy-2-(1-piperazinyl)pyrimidine

Database IDs

• CAS Number: 55745-88-5
• MDL Number: MFCD08002295
• PubChem SID: 164320999
• PubChem CID: 11480987

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.172194
• LogD (pH = 7.4): -0.5594035
• Log P: 0.73742324
• Molar Refractivity: 54.629 cm^3
• Polarizability: 20.375017 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.039

Product Information

• Purity: 95%