Chemical : (2-Ethyl-6-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)acetic acid
Casrn : 1211364-12-3 |
MolName : (2-Ethyl-6-methyl-4-oxo-1,4-dihydropyrimidin-5-yl)acetic acid |
MolecularFormula : C9H12N2O3 |
Smiles : CCC(NC(C)=C1CC(O)=O)=NC1=O |
InChI : InChI=1S/C9H12N2O3/c1-3-7-10-5(2)6(4-8(12)13)9(14)11-7/h3-4H2,1-2H3,(H,12,13)(H,10,11,14) |
InChIK : IMXOQVFJYPJQED-UHFFFAOYSA-N |
CanonicalSyTyLFy : fe23e340f178f5ce |
TotalMolweight : 196.205 |
Molweight : 196.205 |
MonoisotopicMass : 196.084793 |
CLogP : -0.1969 |
CLogS : -1.524 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 151.24 |
Relative PSA : 0.41094 |
PolarSurfaceArea : 78.76 |
Druglikeness : 3.2768 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.51492 |
Molecular Complexity : 0.69754 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |