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

C19H9BrCl2F4N3O2S+ — CID 50939735

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

9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939735) has the molecular formula C19H9BrCl2F4N3O2S+ and a molecular weight of 570.17 g/mol. Its IUPAC name is 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 50939735
• Molecular Formula: C19H9BrCl2F4N3O2S+
• Molecular Weight: 570.17 g/mol
• Exact Mass: 567.89
• IUPAC Name: 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(-c2cc(C(F)(F)F)cc(Cl)c2F)c(O)[n+](Cc2cnc(Cl)s2)c2c(Br)cccn12
• InChI: InChI=1S/C19H8BrCl2F4N3O2S/c20-11-2-1-3-28-15(11)29(7-9-6-27-18(22)32-9)17(31)13(16(28)30)10-4-8(19(24,25)26)5-12(21)14(10)23/h1-6H,7H2/p+1
• InChIKey: VWKSBZILDJJGJM-UHFFFAOYSA-O
• XLogP: 5.69
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	5.69
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 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939735) is 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

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

The canonical SMILES for 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cc(C(F)(F)F)cc(Cl)c2F)c(O)[n+](Cc2cnc(Cl)s2)c2c(Br)cccn12.

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

The InChIKey is VWKSBZILDJJGJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H8BrCl2F4N3O2S/c20-11-2-1-3-28-15(11)29(7-9-6-27-18(22)32-9)17(31)13(16(28)30)10-4-8(19(24,25)26)5-12(21)14(10)23/h1-6H,7H2/p+1.

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

9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 570.17 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).