Chemical : (2,5-Dimethoxypyrimidin-4-yl)boronic acid
Casrn : 478692-50-1 |
MolName : (2,5-Dimethoxypyrimidin-4-yl)boronic acid |
MolecularFormula : C6H9N2O4B |
Smiles : COc(cn1)c(B(O)O)nc1OC |
InChI : InChI=1S/C6H9BN2O4/c1-12-4-3-8-6(13-2)9-5(4)7(10)11/h3,10-11H,1-2H3 |
InChIK : NNMSADUJDMARHW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7f631e4fa79cbf47 |
TotalMolweight : 183.958 |
Molweight : 183.958 |
MonoisotopicMass : 184.065538 |
CLogP : 0.5911 |
CLogS : 2.687 |
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 : 0.34743 |
Molecular Complexity : 0.68239 |
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 |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |