3H-Pyrimidin-4-one, 2,3-pentamethyleno-5,6-tetramethyleno
Basic information
- CAS
88491-54-7- Standard SMILES
O=c1c2c(nc3n1CCCCC3)CCCC2- InChIKey
QFNBTCDQRILBND-UHFFFAOYSA-N- Molecular formula
- C13H18N2O
- Average molar mass
- 218.29 g/mol
- Monoisotopic mass
- 218.1419132
Names & identifiers
- Preferred name
- 3H-Pyrimidin-4-one, 2,3-pentamethyleno-5,6-tetramethyleno
- IUPAC
- 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one
Names & synonyms
3H-Pyrimidin-4-one, 2,3-pentamethyleno-5,6-tetramethyleno88491-54-7DTXSID90335232RefChem:283305DTXCID40286321CHEMBL287748SCHEMBL10860457QFNBTCDQRILBND-UHFFFAOYSA-N1,3,4,6,7,8,9,10-Octahydro-2H-azepino[2,1-b]quinazolin-12-one1,3,4,6,7,8,9,10-Octahydroazepino[2,1-b]quinazolin-12(2H)-one
Database identifiers
- CAS
88491-54-7- PubChem CID
- 523978
- DTXSID
DTXSID90335232- ChEMBL
CHEMBL287748- Nikkaji
- J401.010H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 381
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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