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CAS No. : | 186435-66-5 | MDL No. : | MFCD00068842 |
Formula : | C5H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YRLXSZNYIJKRDL-UHFFFAOYSA-N |
M.W : | 141.13 | Pubchem ID : | 135404214 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 34.95 |
TPSA : | 81.26 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) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 1.23 |
Log Po/w (XLOGP3) : | 0.14 |
Log Po/w (WLOGP) : | -0.22 |
Log Po/w (MLOGP) : | -1.05 |
Log Po/w (SILICOS-IT) : | -0.26 |
Consensus Log Po/w : | -0.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.18 |
Solubility : | 9.3 mg/ml ; 0.0659 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.4 |
Solubility : | 5.58 mg/ml ; 0.0395 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.82 |
Solubility : | 21.4 mg/ml ; 0.151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.28 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
80% | With sodium In methanol; water | Synthesis of 6-amino-2-methoxy-4-pyrimidone, Compound a The protocol for synthesizing compound a in the above schematic diagram was that basically as described by W. Pfleiderer (Chem. Ber., 90: 2272 (1957)). Sodium (15 g, 652 mmol) was dissolved, in small portions, in 200 ml methanol. O-Methylisourea hemisulfate (30.6 g, 248 mmol) and ethyl cyanoacetate (30 g, 265 mmol) were added to the solution. The mixture was stirred at reflux for 4.5 hours (h). The mixture was filtered, and the solid was washed carefully with methanol. The combined filtrates were evaporated to dryness, and the white solid residue was dissolved in 300 ml of hot water. After neutralization with acetic acid to pH 7, the solid was filtered, washed with water, and dried to give 28 g (80percent) of product as a white solid. |
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