Chemical : (2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl acetate
Casrn : 98277-03-3 |
MolName : (2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl acetate |
MolecularFormula : C7H8N2O4 |
Smiles : CC(OCC(C(N1)=O)=CNC1=O)=O |
InChI : InChI=1S/C7H8N2O4/c1-4(10)13-3-5-2-8-7(12)9-6(5)11/h2H,3H2,1H3,(H2,8,9,11,12) |
InChIK : ZCZLFOLDLIUNHA-UHFFFAOYSA-N |
CanonicalSyTyLFy : e55c7fa97bf35bc4 |
TotalMolweight : 184.151 |
Molweight : 184.151 |
MonoisotopicMass : 184.048408 |
CLogP : -1.0431 |
CLogS : -1.279 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 136.9 |
Relative PSA : 0.52622 |
PolarSurfaceArea : 84.5 |
Druglikeness : 3.1704 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.434 |
Molecular Complexity : 0.67674 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 3 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |