2-tert-butyl-4-chloro-6-(methoxymethyl)pyrimidine

• ChemBase ID: 237941
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: c1(nc(cc(n1)COC)Cl)C(C)(C)C
• Canonical SMILES: COCc1cc(Cl)nc(n1)C(C)(C)C
• InChI: InChI=1S/C10H15ClN2O/c1-10(2,3)9-12-7(6-14-4)5-8(11)13-9/h5H,6H2,1-4H3
• InChIKey: WVNQUPSDOKLAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-chloro-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 2-tert-butyl-4-chloro-6-(methoxymethyl)pyrimidine
• Synonyms: 2-tert-butyl-4-chloro-6-(methoxymethyl)pyrimidine

Database IDs

• MDL Number: MFCD16707810
• PubChem SID: 164293851
• PubChem CID: 62320125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.159008
• LogD (pH = 7.4): 3.1590142
• Log P: 3.1590142
• Molar Refractivity: 57.9601 cm^3
• Polarizability: 22.150066 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%