9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C19H11BrClF3N3O3S+ — CID 50939601

IUPAC9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2c(Br)cccn12
InChIInChI=1S/C19H10BrClF3N3O3S/c20-13-5-2-6-26-15(13)27(9-12-8-25-18(21)31-12)17(29)14(16(26)28)10-3-1-4-11(7-10)30-19(22,23)24/h1-8H,9H2/p+1
InChIKeyXEKQIFJPCSASCD-UHFFFAOYSA-O
MW533.73 g/mol
LogP4.78
Rot. Bonds4

About 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939601) has the molecular formula C19H11BrClF3N3O3S+ and a molecular weight of 533.73 g/mol. Its IUPAC name is 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939601
Molecular FormulaC19H11BrClF3N3O3S+
Molecular Weight533.73 g/mol
Exact Mass531.93
IUPAC Name9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2c(Br)cccn12
InChIInChI=1S/C19H10BrClF3N3O3S/c20-13-5-2-6-26-15(13)27(9-12-8-25-18(21)31-12)17(29)14(16(26)28)10-3-1-4-11(7-10)30-19(22,23)24/h1-8H,9H2/p+1
InChIKeyXEKQIFJPCSASCD-UHFFFAOYSA-O
XLogP4.78
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.73
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939601) is 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[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]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cccc(OC(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]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is XEKQIFJPCSASCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H10BrClF3N3O3S/c20-13-5-2-6-26-15(13)27(9-12-8-25-18(21)31-12)17(29)14(16(26)28)10-3-1-4-11(7-10)30-19(22,23)24/h1-8H,9H2/p+1.
What are the key properties of 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 533.73 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).