TL;DR: 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo- (CAS 121608-34-2) is a chemical compound with molecular formula C27H20Cl2N4O5S and molecular weight 582.05316 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(2,5-dichlorophenyl)-3-(4-morpholin-4-ylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Also Known As: 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo-, 1-(2,5-Dichlorophenyl)-3-(4-(morpholino)phenyl)-5-(m-nitrobenzylidene)thiobarbituric acid, 4,6(1H,5H)-Pyrimidinedione, dihydro-1-(2,5-dichlorophenyl)-3-(4-(4-morpholinyl)phenyl)-5-((3-nitrophenyl)methylene)-2-thioxo-
| Molecular Formula | C27H20Cl2N4O5S |
| Molecular Weight | 582.05316 g/mol |
| XLogP | 5.9 |
| Topological Polar Surface Area (TPSA) | 131.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 582.05316 Da |
| Heavy Atoms | 39 |
| Complexity | 995.0 |
| SMILES | C1COCCN1C2=CC=C(C=C2)N3C(=O)C(=CC4=CC(=CC=C4)[N+](=O)[O-])C(=O)N(C3=S)C5=C(C=CC(=C5)Cl)Cl |
| InChIKey | TWNDMJRBEQOBAA-UHFFFAOYSA-N |
The XLogP value of 5.9 indicates that 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 131.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo-. Following Lipinski's Rule of Five, 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo- has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo- is 121608-34-2.
The molecular formula of 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo- is C27H20Cl2N4O5S.
The molecular weight of 4,6(1H,5H)-Pyrimidinedione,1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo- is 582.05316 g/mol.
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