About 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939607) has the molecular formula C19H10BrCl2F3N3O2S+
and a molecular weight of 552.18 g/mol. Its IUPAC name is 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
Molecular Properties
| Compound Name | 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one |
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| PubChem CID | 50939607 |
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| Molecular Formula | C19H10BrCl2F3N3O2S+ |
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| Molecular Weight | 552.18 g/mol |
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| Exact Mass | 549.90 |
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| IUPAC Name | 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one |
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| SMILES | O=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2c(Br)cccn12 |
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| InChI | InChI=1S/C19H9BrCl2F3N3O2S/c20-13-2-1-3-27-15(13)28(8-12-7-26-18(22)31-12)17(30)14(16(27)29)9-4-10(19(23,24)25)6-11(21)5-9/h1-7H,8H2/p+1 |
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| InChIKey | WEGHADWCYOCJNL-UHFFFAOYSA-O |
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| XLogP | 5.55 |
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| TPSA | 58.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.18 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939607) is 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cc(Cl)cc(C(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2c(Br)cccn12.
What is the InChIKey of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is WEGHADWCYOCJNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H9BrCl2F3N3O2S/c20-13-2-1-3-27-15(13)28(8-12-7-26-18(22)31-12)17(30)14(16(27)29)9-4-10(19(23,24)25)6-11(21)5-9/h1-7H,8H2/p+1.
What are the key properties of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 552.18 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).