Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:59:46 UTC |
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Update Date | 2021-09-14 15:02:27 UTC |
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HMDB ID | HMDB0060793 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one |
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Description | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one is a moderately basic compound (based on its pKa). 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazoquinazolin-2-one is a metabolite of anagrelide. It also has been used in the treatment of chronic myeloid leukemia. Anagrelide is a drug used for the treatment of essential thrombocytosis (ET; essential thrombocythemia), or overproduction of blood platelets. |
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Structure | OC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O InChI=1S/C10H7Cl2N3O2/c11-5-1-2-6-4(7(5)12)3-15-9(17)8(16)14-10(15)13-6/h1-2,9,17H,3H2,(H,13,14,16) |
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Synonyms | Not Available |
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Chemical Formula | C10H7Cl2N3O2 |
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Average Molecular Weight | 272.087 |
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Monoisotopic Molecular Weight | 270.991531897 |
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IUPAC Name | 6,7-dichloro-3-hydroxy-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one |
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Traditional Name | 6,7-dichloro-3-hydroxy-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one |
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CAS Registry Number | Not Available |
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SMILES | OC1N2CC3=C(Cl)C(Cl)=CC=C3N=C2NC1=O |
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InChI Identifier | InChI=1S/C10H7Cl2N3O2/c11-5-1-2-6-4(7(5)12)3-15-9(17)8(16)14-10(15)13-6/h1-2,9,17H,3H2,(H,13,14,16) |
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InChI Key | KAXTUTDKZVOONF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinazolines |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Quinazoline
- Aryl chloride
- Aryl halide
- Imidazolinone
- Benzenoid
- 2-imidazoline
- Guanidine
- N-acylimine
- Alkanolamine
- Carboxylic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TMS,isomer #1 | C[Si](C)(C)OC1C(=O)NC2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 2700.7 | Semi standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)C(O)N2CC3=C(C=CC(Cl)=C3Cl)N=C21 | 2550.6 | Semi standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 2507.7 | Semi standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 2409.7 | Standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TMS,isomer #1 | C[Si](C)(C)OC1C(=O)N([Si](C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 3557.9 | Standard polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)NC2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 2911.0 | Semi standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)C(O)N2CC3=C(C=CC(Cl)=C3Cl)N=C21 | 2766.0 | Semi standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 2865.5 | Semi standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 2858.7 | Standard non polar | 33892256 | 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1C(=O)N([Si](C)(C)C(C)(C)C)C2=NC3=CC=C(Cl)C(Cl)=C3CN21 | 3540.1 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0036-9240000000-1b013787489222fcce66 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9101000000-04d385462b06c5f79347 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 10V, Positive-QTOF | splash10-00di-0090000000-a7fa230603950d0e5bf0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 20V, Positive-QTOF | splash10-00di-0090000000-40c9b521f8308d598ad3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 40V, Positive-QTOF | splash10-01ow-5890000000-9e8c566f8a9521c0527c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 10V, Negative-QTOF | splash10-014i-0090000000-7d1999107b0d6faf4c7c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 20V, Negative-QTOF | splash10-0006-9030000000-f8b36094f47b9e4faca4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 40V, Negative-QTOF | splash10-0006-9110000000-f01e9fd2e648c5160fcb | 2017-10-06 | Wishart Lab | View Spectrum |
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