2-[3-[(6-Amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride hydrochloride
PubChem CID: 44134964
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| Compound Synonyms | 2-[3-[(6-amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride hydrochloride, Pharmakon1600-01505464, NSC759139, CCG-213458, NSC-759139, A835616, 2-[3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol, chloride, hydrochloride, 2-[3-[(6-azanyl-2-methyl-pyrimidin-4-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride hydrochloride |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol, chloride, hydrochloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C12H18Cl2N4OS |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQRHEUJLQBIGEO-UHFFFAOYSA-M |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.323 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.297 |
| Compound Name | 2-[3-[(6-Amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride hydrochloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.058 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.3 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4744112 |
| Inchi | InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-12(13)15-9(2)14-10, , /h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15), 2*1H/q+1, , /p-1 |
| Smiles | CC1=C(SC=[N+]1CC2=CC(=NC(=N2)C)N)CCO.Cl.[Cl-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Celosia Cristada (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients