4,6-dimethoxypyrimidine-2-carbonitrile

• ChemBase ID: 74305
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: n1c(cc(nc1C#N)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)C#N
• InChI: InChI=1S/C7H7N3O2/c1-11-6-3-7(12-2)10-5(4-8)9-6/h3H,1-2H3
• InChIKey: JKBOPKHTARFXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxypyrimidine-2-carbonitrile
• IUPAC Traditional name: 4,6-dimethoxypyrimidine-2-carbonitrile
• Synonyms: 2-Cyano-4,6-dimethoxypyrimidine; 4,6-Dimethoxypyrimidine-2-carbonitrile 98%

Database IDs

• CAS Number: 139539-63-2
• MDL Number: MFCD04972587
• PubChem SID: 162039224
• PubChem CID: 21466113

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4553028
• LogD (pH = 7.4): 1.4553031
• Log P: 1.4553031
• Molar Refractivity: 41.6582 cm^3
• Polarizability: 15.499022 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant