5-(1,3-Benzodioxol-5-ylmethylene)pyrimidine-2,4,6(1h,3h,5h)-trione
Basic information
- CAS
4551-03-5- Standard SMILES
O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1- InChIKey
NSJGTQPGBBWIIQ-UHFFFAOYSA-N- Molecular formula
- C12H8N2O5
- Average molar mass
- 260.2 g/mol
- Monoisotopic mass
- 260.04332136
Names & identifiers
- Preferred name
- 5-(1,3-Benzodioxol-5-ylmethylene)pyrimidine-2,4,6(1h,3h,5h)-trione
- IUPAC
- 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-diazinane-2,4,6-trione
Names & synonyms
4551-03-5NSC6431685-[(2H-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione5-(1,3-benzodioxol-5-ylmethylidene)hexahydropyrimidine-2,4,6-trione5-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-1,3-dihydropyrimidine-2,4,6-trione5-(1,3-benzodioxol-5-ylmethylene)pyrimidine-2,4,6(1h,3h,5h)-trione5-Piperonylidenebarbituric acidCyclic urea deriv. 65-(1,3-benzodioxol-5-ylmethylidene)-1,3-diazinane-2,4,6-trioneMaybridge1_002415CBMicro_014306NCIOpen2_005164
Show more names
MLS000711115DivK1c_001167BDBM6639CHEMBL141159SCHEMBL14181814HMS548F17DTXSID30293049HMS2654L20
Database identifiers
- CAS
4551-03-5- PubChem CID
- 258209
- DTXSID
DTXSID30293049- ChEMBL
CHEMBL141159- Nikkaji
- J1.680.551C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 93.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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