About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939998) has the molecular formula C20H14ClF3N3O4S+
and a molecular weight of 484.86 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
Molecular Properties
| Compound Name | 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one |
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| PubChem CID | 50939998 |
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| Molecular Formula | C20H14ClF3N3O4S+ |
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| Molecular Weight | 484.86 g/mol |
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| Exact Mass | 484.03 |
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| IUPAC Name | 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one |
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| SMILES | COc1cccn2c(=O)c(-c3cccc(OC(F)(F)F)c3)c(O)[n+](Cc3cnc(Cl)s3)c12 |
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| InChI | InChI=1S/C20H13ClF3N3O4S/c1-30-14-6-3-7-26-16(14)27(10-13-9-25-19(21)32-13)18(29)15(17(26)28)11-4-2-5-12(8-11)31-20(22,23)24/h2-9H,10H2,1H3/p+1 |
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| InChIKey | ZMAXVJAJJZBJRG-UHFFFAOYSA-O |
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| XLogP | 4.03 |
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| TPSA | 76.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.86 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939998) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is COc1cccn2c(=O)c(-c3cccc(OC(F)(F)F)c3)c(O)[n+](Cc3cnc(Cl)s3)c12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is ZMAXVJAJJZBJRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClF3N3O4S/c1-30-14-6-3-7-26-16(14)27(10-13-9-25-19(21)32-13)18(29)15(17(26)28)11-4-2-5-12(8-11)31-20(22,23)24/h2-9H,10H2,1H3/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 484.86 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methoxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).