| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 21:13:09 UTC |
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| Updated at | 2022-09-10 21:13:10 UTC |
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| NP-MRD ID | NP0305401 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r)-7,7-dimethyl-8-(3-methylbut-2-enoyl)-3-(prop-1-en-2-yl)-2h,3h,6h-imidazo[1,2-a]pyrimidin-5-one |
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| Description | (3R)-7,7-dimethyl-8-(3-methylbut-2-enoyl)-3-(prop-1-en-2-yl)-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-5-one belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on (3R)-7,7-dimethyl-8-(3-methylbut-2-enoyl)-3-(prop-1-en-2-yl)-2H,3H,5H,6H,7H,8H-imidazo[1,2-a]pyrimidin-5-one. |
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| Structure | CC(C)=CC(=O)N1C2=NC[C@H](N2C(=O)CC1(C)C)C(C)=C InChI=1S/C16H23N3O2/c1-10(2)7-13(20)19-15-17-9-12(11(3)4)18(15)14(21)8-16(19,5)6/h7,12H,3,8-9H2,1-2,4-6H3/t12-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H23N3O2 |
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| Average Mass | 289.3790 Da |
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| Monoisotopic Mass | 289.17903 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CC(=O)N1C2=NC[C@H](N2C(=O)CC1(C)C)C(C)=C |
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| InChI Identifier | InChI=1S/C16H23N3O2/c1-10(2)7-13(20)19-15-17-9-12(11(3)4)18(15)14(21)8-16(19,5)6/h7,12H,3,8-9H2,1-2,4-6H3/t12-/m0/s1 |
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| InChI Key | VIKKXPAKXCIVPE-LBPRGKRZSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as imidazopyrimidines. These are organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Imidazopyrimidines |
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| Sub Class | Not Available |
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| Direct Parent | Imidazopyrimidines |
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| Alternative Parents | |
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| Substituents | - Imidazopyrimidinone
- Imidazopyrimidine
- 1,3-diazinane
- 2-imidazoline
- Guanidine
- Carboxylic acid derivative
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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