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

C20H14ClF3N3O2S+ — CID 50939741

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3cccc(C(F)(F)F)c3)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C20H13ClF3N3O2S/c1-11-4-3-7-26-16(11)27(10-14-9-25-19(21)30-14)18(29)15(17(26)28)12-5-2-6-13(8-12)20(22,23)24/h2-9H,10H2,1H3/p+1
InChIKeyILMHMQLAHSPLFY-UHFFFAOYSA-O
MW452.87 g/mol
LogP4.45
Rot. Bonds3

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939741) has the molecular formula C20H14ClF3N3O2S+ and a molecular weight of 452.87 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939741
Molecular FormulaC20H14ClF3N3O2S+
Molecular Weight452.87 g/mol
Exact Mass452.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3cccc(C(F)(F)F)c3)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C20H13ClF3N3O2S/c1-11-4-3-7-26-16(11)27(10-14-9-25-19(21)30-14)18(29)15(17(26)28)12-5-2-6-13(8-12)20(22,23)24/h2-9H,10H2,1H3/p+1
InChIKeyILMHMQLAHSPLFY-UHFFFAOYSA-O
XLogP4.45
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)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-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939741) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)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-methyl-3-[3-(trifluoromethyl)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-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cccn2c(=O)c(-c3cccc(C(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-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is ILMHMQLAHSPLFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClF3N3O2S/c1-11-4-3-7-26-16(11)27(10-14-9-25-19(21)30-14)18(29)15(17(26)28)12-5-2-6-13(8-12)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-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 452.87 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).