Chemical : 1,3-Diethyl-2-oxo-2,3-dihydropyrimidin-1-ium iodide
Casrn : 54424-49-6 |
MolName : 1,3-Diethyl-2-oxo-2,3-dihydropyrimidin-1-ium iodide |
MolecularFormula : I.C8H13N2O |
Smiles : CCN(C=CC=[N+]1CC)C1=O.[I-] |
InChI : InChI=1S/C8H13N2O.HI/c1-3-9-6-5-7-10(4-2)8(9)11;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1 |
InChIK : HLRDWJKQZDQGHT-UHFFFAOYSA-M |
CanonicalSyTyLFy : 364154cb737d2122 |
TotalMolweight : 280.104 |
Molweight : 153.204 |
MonoisotopicMass : 153.102788 |
CLogP : 0.3666 |
CLogS : -1.187 |
H Acceptors : 3 |
TotalSurfaceArea : 121.39 |
Relative PSA : 0.09383 |
PolarSurfaceArea : 23.32 |
Druglikeness : 1.6082 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.63636 |
Molecula Flexibility : 0.46767 |
Molecular Complexity : 0.73271 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 4 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |