Chemical : (2,4-Dimethoxypyrimidin-5-yl)boronic acid
Casrn : 89641-18-9 |
MolName : (2,4-Dimethoxypyrimidin-5-yl)boronic acid |
MolecularFormula : C6H9N2O4B |
Smiles : COc1c(B(O)O)cnc(OC)n1 |
InChI : InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3 |
InChIK : LKGKUACPLXCVOF-UHFFFAOYSA-N |
CanonicalSyTyLFy : b32be654030888ee |
TotalMolweight : 183.958 |
Molweight : 183.958 |
MonoisotopicMass : 184.065538 |
CLogP : 0.4007 |
CLogS : 1.277 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 142.6 |
Relative PSA : 0.47784 |
PolarSurfaceArea : 84.7 |
Druglikeness : -12.708 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.61538 |
Molecula Flexibility : 0.35884 |
Molecular Complexity : 0.67959 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |