Barbituric acid, 1-(p-bromophenyl)-5,5-diethyl-
Basic information
- CAS
66942-13-0- Standard SMILES
CCC1(CC)C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O- InChIKey
RMGTWDQPJXJMOE-UHFFFAOYSA-N- Molecular formula
- C14H15BrN2O3
- Average molar mass
- 339.18 g/mol
- Monoisotopic mass
- 338.0266
Names & identifiers
- Preferred name
- Barbituric acid, 1-(p-bromophenyl)-5,5-diethyl-
- IUPAC
- 1-(4-bromophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
- English name
- 1-(p-Bromophenyl)-5,5-diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- Molecular formula
- C14H15BrN2O3
- Molecular weight
- 339.18
Names & synonyms
BRN 026994566942-13-01-(p-Bromophenyl)-5,5-diethylbarbituric acidBARBITURIC ACID, 1-(p-BROMOPHENYL)-5,5-DIETHYL-DTXSID502171464-24-00-01909 (Beilstein Handbook Reference)RefChem:320621DTXCID501396371-(4-bromophenyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione1-(p-Bromophenyl)-5,5-diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(4-bromophenyl)-5,5-diethyl-
Database identifiers
- CAS
66942-13-0- PubChem CID
- 48598
- DTXSID
DTXSID50217146- Nikkaji
- J93.499B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Density
- 1.431 · 1.431±0.06 g/cm3(Predicted)
- pka
- 7.5 · 7.50±0.10(Predicted)
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Compound notes
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