5H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-(phenylmethoxy)-5-(phenylmethoxy)methyl-
Basic information
- CAS
299916-80-6- Standard SMILES
Brc1cn(COCc2ccccc2)c2c(OCc3ccccc3)ncnc12- InChIKey
DVIKEGYGWXQCDD-UHFFFAOYSA-N- Molecular formula
- C21H18BrN3O2
- Average molar mass
- 424.3 g/mol
- Monoisotopic mass
- 423.05824
Names & identifiers
- Preferred name
- 5H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-(phenylmethoxy)-5-(phenylmethoxy)methyl-
- IUPAC
- 7-bromo-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
- English name
- 5H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-(phenylmethoxy)-5-(phenylmethoxy)methyl-
- Molecular formula
- C21H18BrN3O2
- Molecular weight
- 424.29
Names & synonyms
299916-80-65H-Pyrrolo[3,2-d]pyrimidine, 7-bromo-4-(phenylmethoxy)-5-[(phenylmethoxy)methyl]-5H-Pyrrolo(3,2-d)pyrimidine, 7-bromo-4-(phenylmethoxy)-5-((phenylmethoxy)methyl)-RefChem:5383155H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-(phenylmethoxy)-5-(phenylmethoxy)methyl-SCHEMBL4061405DVIKEGYGWXQCDD-UHFFFAOYSA-N7-bromo-4-(phenylmethoxy)-5-[(phenylmethoxy)methyl]-5h-pyrrolo[3,2-d]pyrimidineDB-0905834-benzyloxy-5-N-benzyloxymethyl-7-bromopyrrolo[3,2-d]pyrimidine
Database identifiers
- CAS
299916-80-6- PubChem CID
- 22222452
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 49.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Boiling point
- 565.3 · 565.3±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 3.57 · 3.57±0.30(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information5H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-(phenylmethoxy)-5-(phenylmethoxy)methyl-: Does not have an individual approval but may be used under an appropriate group standard
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Compound notes
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