4,6-Diethoxy-2-pyrimidinyl methyl sulfone
Basic information
- CAS
149228-24-0- Standard SMILES
CCOc1cc(OCC)nc(S(C)(=O)=O)n1- InChIKey
CKGDFMPVZVBWQQ-UHFFFAOYSA-N- Molecular formula
- C9H14N2O4S
- Average molar mass
- 246.29 g/mol
- Monoisotopic mass
- 246.06742811
Names & identifiers
- Preferred name
- 4,6-Diethoxy-2-pyrimidinyl methyl sulfone
- IUPAC
- 4,6-diethoxy-2-methylsulfonylpyrimidine
- English name
- 4,6-diethoxy-2-pyrimidinyl methyl sulfone
- Molecular formula
- C9H14N2O4S
- Molecular weight
- 246.28
Names & synonyms
4,6-diethoxy-2-pyrimidinyl methyl sulfone4,6-diethoxy-2-methylsulfonylpyrimidineMLS000699096SCHEMBL8953787CHEMBL1406647HMS2518L20SMR000229895AP-501/40950459Pyrimidine, 4,6-diethoxy-2-(methylsulfonyl)-
Database identifiers
- CAS
149228-24-0- PubChem CID
- 850251
- ChEMBL
CHEMBL1406647
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 426.1 · 426.1±48.0 °C(Predicted)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- pka
- -2.83 · -2.83±0.32(Predicted)
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Related reactions
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Compound notes
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