Basic information
- Standard SMILES
CN1C(=O)N(c2c(F)cccc2Br)Cc2cnc(Nc3ccc4c(c3)S(=O)(=O)CCO4)nc21- InChIKey
LAQFIKJZGRSSLI-UHFFFAOYSA-N- Molecular formula
- C21H17BrFN5O4S
- Average molar mass
- 534.4 g/mol
Names & identifiers
- Preferred name
- 3-(2-bromo-6-fluoro-phenyl)-7-(4,4-dioxo-3,4-dihydro-2H-4lambda*6*-benzo[1,4]oxathiin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
- IUPAC
- 3-(2-bromo-6-fluorophenyl)-7-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-6-yl)amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
Names & synonyms
SCHEMBL6071036LAQFIKJZGRSSLI-UHFFFAOYSA-N3-(2-bromo-6-fluoro-phenyl)-7-(4,4-dioxo-3,4-dihydro-2H-4lambda*6*-benzo[1,4]oxathiin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one3-(2-bromo-6-fluoro-phenyl)-7-(4,4-dioxo-3,4-dihydro-2H-4lambda6-benzo[1,4]oxathiin-6-ylamino)-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
Database identifiers
- PubChem CID
- 10414745
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 847
Related reactions
2 records
Compound notes
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