2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine

• ChemBase ID: 261687
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: n1c(C2CNCCC2)ccnc1COC
• Canonical SMILES: COCc1nccc(n1)C1CCCNC1
• InChI: InChI=1S/C11H17N3O/c1-15-8-11-13-6-4-10(14-11)9-3-2-5-12-7-9/h4,6,9,12H,2-3,5,7-8H2,1H3
• InChIKey: YXWRDZGFETVUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine
• Synonyms: 2-(methoxymethyl)-4-(piperidin-3-yl)pyrimidine

Database IDs

• MDL Number: MFCD19982326
• PubChem SID: 164317597
• PubChem CID: 47002569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6131828
• LogD (pH = 7.4): -1.5238814
• Log P: 0.68805
• Molar Refractivity: 58.6692 cm^3
• Polarizability: 22.835972 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.163

Product Information

• Purity: 95%