Chemical : (2,4-diethoxypyrimidin-5-yl)-(4-methylphenyl)methanol
Casrn : 93538-19-3 |
MolName : (2,4-diethoxypyrimidin-5-yl)-(4-methylphenyl)methanol |
MolecularFormula : C16H20N2O3 |
Smiles : CCOc1c(C(c2ccc(C)cc2)O)cnc(OCC)n1 |
InChI : InChI=1S/C16H20N2O3/c1-4-20-15-13(10-17-16(18-15)21-5-2)14(19)12-8-6-11(3)7-9-12/h6-10,14,19H,4-5H2,1-3H3/t14-/m0/s1 |
InChIK : VPWVTDAVTSYHNP-AWEZNQCLSA-N |
CanonicalSyTyLFy : 42b717e8abe3df9 |
TotalMolweight : 288.346 |
Molweight : 288.346 |
MonoisotopicMass : 288.147393 |
CLogP : 2.9523 |
CLogS : -3.532 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 233.69 |
Relative PSA : 0.23553 |
PolarSurfaceArea : 64.47 |
Druglikeness : -2.5443 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61905 |
Molecula Flexibility : 0.40995 |
Molecular Complexity : 0.74882 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |