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

C20H13ClF4N3O2S+ — CID 50939877

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939877) has the molecular formula C20H13ClF4N3O2S+ and a molecular weight of 470.86 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 50939877
• Molecular Formula: C20H13ClF4N3O2S+
• Molecular Weight: 470.86 g/mol
• Exact Mass: 470.03
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: Cc1cccn2c(=O)c(-c3cc(C(F)(F)F)ccc3F)c(O)[n+](Cc3cnc(Cl)s3)c12
• InChI: InChI=1S/C20H12ClF4N3O2S/c1-10-3-2-6-27-16(10)28(9-12-8-26-19(21)31-12)18(30)15(17(27)29)13-7-11(20(23,24)25)4-5-14(13)22/h2-8H,9H2,1H3/p+1
• InChIKey: BVXAYHINJGGMNR-UHFFFAOYSA-O
• XLogP: 4.58
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.86
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939877) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cccn2c(=O)c(-c3cc(C(F)(F)F)ccc3F)c(O)[n+](Cc3cnc(Cl)s3)c12.

What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is BVXAYHINJGGMNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12ClF4N3O2S/c1-10-3-2-6-27-16(10)28(9-12-8-26-19(21)31-12)18(30)15(17(27)29)13-7-11(20(23,24)25)4-5-14(13)22/h2-8H,9H2,1H3/p+1.

What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 470.86 g/mol, XLogP of 4.58, 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]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).