Chemical : 1,3-Dimethyl-4-oxo-3,4-dihydropyrimidin-1-ium iodide
Casrn : 14027-62-4 |
MolName : 1,3-Dimethyl-4-oxo-3,4-dihydropyrimidin-1-ium iodide |
MolecularFormula : I.C6H9N2O |
Smiles : CN(C=[N+](C)C=C1)C1=O.[I-] |
InChI : InChI=1S/C6H9N2O.HI/c1-7-4-3-6(9)8(2)5-7;/h3-5H,1-2H3;1H/q+1;/p-1 |
InChIK : MLGUCJVILGHIGB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 36dfe4300d5311d7 |
TotalMolweight : 252.05 |
Molweight : 125.15 |
MonoisotopicMass : 125.071488 |
CLogP : -1.1947 |
CLogS : -0.336 |
H Acceptors : 3 |
TotalSurfaceArea : 93.87 |
Relative PSA : 0.12134 |
PolarSurfaceArea : 23.32 |
Druglikeness : 0.6865 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.18969 |
Molecular Complexity : 0.73611 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |