5-methoxypyrimidine-4-carbonitrile

• ChemBase ID: 814557
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1(c(ncnc1)C#N)OC
• Canonical SMILES: COc1cncnc1C#N
• InChI: InChI=1S/C6H5N3O/c1-10-6-3-8-4-9-5(6)2-7/h3-4H,1H3
• InChIKey: RWMFHPHWGAKDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidine-4-carbonitrile
• IUPAC Traditional name: 5-methoxypyrimidine-4-carbonitrile
• Synonyms: 5-methoxypyrimidine-4-carbonitrile

Database IDs

• CAS Number: 114969-64-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1340107
• LogD (pH = 7.4): 0.1340107
• Log P: 0.1340107
• Molar Refractivity: 34.5351 cm^3
• Polarizability: 12.939472 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%