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CAS No. : | 4349-07-9 | MDL No. : | MFCD02666079 |
Formula : | C4H3IN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SMIGOGPUTQXOKF-UHFFFAOYSA-N |
M.W : | 221.98 | Pubchem ID : | 12356582 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.77 |
TPSA : | 46.01 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 0.83 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 0.33 |
Log Po/w (SILICOS-IT) : | 1.55 |
Consensus Log Po/w : | 0.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.29 |
Solubility : | 1.13 mg/ml ; 0.00508 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.38 |
Solubility : | 9.28 mg/ml ; 0.0418 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.04 |
Solubility : | 2.05 mg/ml ; 0.00923 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With oxalyl dichloride; N,N-dimethyl-formamide In 1,2-dichloro-ethane for 3 h; Heating / reflux | To a stirred solution containing 7.7 mL (99 MMOL) of DMF and 150 mL of DICHLOROETHANE at 0°C was added 12.7 mL (144.6 MMOL) of OXALYL chloride slowly to control vigorous gas evolution. After the evolution of gas had ceased, 10.0 g of iodopyrimidone was added and the reaction mixture was heated at reflux for 3h, then cooled to room temperature and partitioned between water and DICHLOROMETHANE. The organic layers were dried over MGS04 and the solvent was removed under reduced pressure to give 9.6 g (88percent) of the title COMPOUND. 1H-NMR (300 MHz, CDCI3) A 8. 89 (s, 1H) and 8.98 (s, 1H) ; ESIMS : 241.1 (M+H)+ |
83% | With oxalyl dichloride In 1,2-dichloro-ethane; N,N-dimethyl-formamide for 2 h; Reflux | Oxalyl chloride (1 .27 ml, 14.61 mmol) was added dropwise in 707 ml dimethylformamide and 20 ml dichloroethane. 5-lodopyrimidin-4(3/-/)-one ( 1 g, 4.55 mmol) was added and the reaction was heated at reflux for 2 h. The reaction mixture was dissolved in dichloromethane, washed with water, dried over sodium sulphate, filtered and concentrated under reduced pressure to give 0.91 g (83 percent yield) of the title compound as a solid. Purity 100percent.LRMS (m/z): 241 (M+1 )+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With N-iodo-succinimide In acetic acid at 100℃; for 0.5 h; | 10 g of 4(3H)-pyrimidone was dissolved in 156 mL of acetic acid, and 25.8 g of N-iodosuccinimide was added thereto at 70°C and heated to 100°C, followed by stirring for 30 minutes. After the reaction was completed, the mixture was cooled to room temperature then cooled in ice to induce the crystallization of the product, followed by filtering under a reduced pressure. The solid thus obtained was washed with water and dried under a reduced pressure to obtain the title compound (16 g, yield: 67percent).1H-NMR (300MHz, DMSO-d6) δ 12.88 (bs, 1H), 8.42 (s, 1H), 8.17 (s, 1H). |
64% | With sodium hydroxide In water at 85℃; for 16 h; | To a stirred solution containing 20.2 g (0. 21 mol) of pyrimidin-4 (3H)-one and 170 mL of water was added 10.9 g (0.27 mol) of sodium hydroxide, followed by 53.3 g (0.21 mol) of iodide. The reaction mixture was heated at 85°C for 16h, then cooled to room temperature and filtered. The filter cake was washed with water, collected, and dried under reduced pressure to give 29.7g (64percent) of the TITLE COMPOUND. H-NMR (300 MHz, DMSO-d6) No. 8. 17 (s, 1H), 8.43 (s, 1H), and 12.92 (brs, 1H) ; ESIMS : 223.1 (M+H) + |
44% | With iodine; sodium hydroxide In water at 85℃; for 72 h; | Pyrimidin-4(3H)-one (1 g, 10.41 mmol) was dissolved in 10 ml water. Sodium hydroxide (0.54 g, 13.50 mmol) and iodine (2.64 g, 10.40 mmol) were added and the reaction mixture heated at 85°C for 72 h. The reaction mixture was filtered and washed with water. The solid formed was dried in the vacuum oven to give 1.01 g (44percent yield) of the title compound. Purity 100percent.LRMS (m/z): 223 (M+1 )+ |
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