Chemical : (2-Amino-4,6-dimethylpyrimidin-5-yl)acetic acid
Casrn : 933687-60-6 |
MolName : (2-Amino-4,6-dimethylpyrimidin-5-yl)acetic acid |
MolecularFormula : C8H11N3O2 |
Smiles : Cc1nc(N)nc(C)c1CC(O)=O |
InChI : InChI=1S/C8H11N3O2/c1-4-6(3-7(12)13)5(2)11-8(9)10-4/h3H2,1-2H3,(H,12,13)(H2,9,10,11) |
InChIK : VWMVDEYWTMKUNJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : a64a93ee4e96f234 |
TotalMolweight : 181.194 |
Molweight : 181.194 |
MonoisotopicMass : 181.085127 |
CLogP : 0.0676 |
CLogS : -1.673 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 141.68 |
Relative PSA : 0.44713 |
PolarSurfaceArea : 89.1 |
Druglikeness : -1.425 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.48474 |
Molecular Complexity : 0.652 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |