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

C20H14ClF3N3O3S+ — CID 50939739

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3cccc(OC(F)(F)F)c3)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C20H13ClF3N3O3S/c1-11-4-3-7-26-16(11)27(10-14-9-25-19(21)31-14)18(29)15(17(26)28)12-5-2-6-13(8-12)30-20(22,23)24/h2-9H,10H2,1H3/p+1
InChIKeyQCSHNCXBAFDJIE-UHFFFAOYSA-O
MW468.86 g/mol
LogP4.32
Rot. Bonds4

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-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-methyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939739) has the molecular formula C20H14ClF3N3O3S+ and a molecular weight of 468.86 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939739
Molecular FormulaC20H14ClF3N3O3S+
Molecular Weight468.86 g/mol
Exact Mass468.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1cccn2c(=O)c(-c3cccc(OC(F)(F)F)c3)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C20H13ClF3N3O3S/c1-11-4-3-7-26-16(11)27(10-14-9-25-19(21)31-14)18(29)15(17(26)28)12-5-2-6-13(8-12)30-20(22,23)24/h2-9H,10H2,1H3/p+1
InChIKeyQCSHNCXBAFDJIE-UHFFFAOYSA-O
XLogP4.32
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-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-methyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939739) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methyl-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-methyl-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-methyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cccn2c(=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-methyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is QCSHNCXBAFDJIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13ClF3N3O3S/c1-11-4-3-7-26-16(11)27(10-14-9-25-19(21)31-14)18(29)15(17(26)28)12-5-2-6-13(8-12)30-20(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 468.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).