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CAS No. : | 96225-80-8 | MDL No. : | MFCD09999228 |
Formula : | C8H12N4O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XQOJWZMBGGYWCA-UHFFFAOYSA-N |
M.W : | 180.21 | Pubchem ID : | 13394190 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.16 |
TPSA : | 64.27 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.44 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | -0.06 |
Log Po/w (WLOGP) : | -0.48 |
Log Po/w (MLOGP) : | -0.26 |
Log Po/w (SILICOS-IT) : | 0.23 |
Consensus Log Po/w : | 0.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.2 |
Solubility : | 11.5 mg/ml ; 0.0638 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.84 |
Solubility : | 26.1 mg/ml ; 0.145 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.48 |
Solubility : | 5.99 mg/ml ; 0.0333 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.04 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
44% | With caesium carbonate In N,N-dimethyl-formamide at 100℃; for 12 h; | The 400mg4-amino-6-chloro-pyrimidine, 1.51g (1.5equiv) adding cesium carbonate flask, 10mLN, N '-dimethyl formamide as a solvent, adding 405 μ L (1.5equiv) morpholine, heating to 100 °C, reaction 12h. Adding proper amount of water, extraction with ethyl acetate, saturated salt water washing, drying by anhydrous sodium sulfate, filter, evaporate solvents under reduced pressure, the residue is purified by silica gel column chromatography separation, methanol/dichloromethane = 1/50 elution, to get the yellow solid 245 mg, yield 44percent. |
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