Basic information
- Standard SMILES
COc1ccc(Cl)cc1NC(=S)C1CCCCn2c1nc(-c1ccncn1)cc2=O- InChIKey
TVIUKMWUHLBKMK-UHFFFAOYSA-N- Molecular formula
- C21H20ClN5O2S
- Average molar mass
- 441.9 g/mol
Names & identifiers
- Preferred name
- (+/-)-4-oxo-2-pyrimidin-4-yl-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine-10-carbothioic acid N-(5-chloro-2-methoxy-phenyl)-amide
- IUPAC
- N-(5-chloro-2-methoxyphenyl)-4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-10-carbothioamide
Names & synonyms
TVIUKMWUHLBKMK-UHFFFAOYSA-N(+/-)-4-oxo-2-pyrimidin-4-yl-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine-10-carbothioic acid N-(5-chloro-2-methoxy-phenyl)-amide
Database identifiers
- PubChem CID
- 44594368
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 730
Related reactions
2 records
Compound notes
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