5-Bromo-2,4-bis[(4-nitrobenzyl)sulfanyl]pyrimidine
Basic information
- CAS
7249-22-1- Standard SMILES
O=[N+]([O-])c1ccc(CSc2ncc(Br)c(SCc3ccc([N+](=O)[O-])cc3)n2)cc1- InChIKey
DGIVOOHDWJIQKY-UHFFFAOYSA-N- Molecular formula
- C18H13BrN4O4S2
- Average molar mass
- 493.4 g/mol
- Monoisotopic mass
- 491.95616
Names & identifiers
- Preferred name
- 5-Bromo-2,4-bis[(4-nitrobenzyl)sulfanyl]pyrimidine
- IUPAC
- 5-bromo-2,4-bis[(4-nitrophenyl)methylsulfanyl]pyrimidine
Names & synonyms
7249-22-15-Bromo-2,4-bis((4-nitrobenzyl)thio)pyrimidine5-bromo-2,4-bis[(4-nitrobenzyl)sulfanyl]pyrimidineNSC42033CHEMBL4088525DTXSID20285478NSC-420335-Bromo-2,4-bis{[(4-nitrophenyl)methyl]sulfanyl}pyrimidine
Database identifiers
- CAS
7249-22-1- PubChem CID
- 237940
- DTXSID
DTXSID20285478- ChEMBL
CHEMBL4088525
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 549
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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