(4S,6S)-6-(((4-Bromo-1H-pyrrole-2-carbonyl)oxy)methyl)-1,6-dimethyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
PubChem CID: 101136769
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| Compound Synonyms | (4S,6S)-6-(((4-Bromo-1H-pyrrole-2-carbonyl)oxy)methyl)-1,6-dimethyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 95.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C13H16BrN3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDJBLWWXLHVRMM-GWCFXTLKSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (4S,6S)-6-(((4-Bromo-1H-pyrrole-2-carbonyl)oxy)methyl)-1,6-dimethyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.032 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 357.032 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.656680876190476 |
| Inchi | InChI=1S/C13H16BrN3O4/c1-13(4-10(11(18)19)16-7-17(13)2)6-21-12(20)9-3-8(14)5-15-9/h3,5,7,10,15H,4,6H2,1-2H3,(H,18,19)/t10-,13-/m0/s1 |
| Smiles | C[C@]1(C[C@H](N=CN1C)C(=O)O)COC(=O)C2=CC(=CN2)Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinocystis Fabacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Arctioides (Plant) Rel Props:Source_db:cmaup_ingredients