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

C25H16ClF3N3O3S+ — CID 70925904

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-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-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 70925904) has the molecular formula C25H16ClF3N3O3S+ and a molecular weight of 530.94 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 70925904
• Molecular Formula: C25H16ClF3N3O3S+
• Molecular Weight: 530.94 g/mol
• Exact Mass: 530.05
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(-c2cccc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2c(-c3ccccc3)cccn12
• InChI: InChI=1S/C25H15ClF3N3O3S/c26-24-30-13-18(36-24)14-32-21-19(15-6-2-1-3-7-15)10-5-11-31(21)22(33)20(23(32)34)16-8-4-9-17(12-16)35-25(27,28)29/h1-13H,14H2/p+1
• InChIKey: FHWXDAVEWQKIST-UHFFFAOYSA-O
• XLogP: 5.68
• TPSA: 67.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2-hydroxy-9-phenyl-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-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 70925904) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-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-phenyl-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-phenyl-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(-c3ccccc3)cccn12.

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

The InChIKey is FHWXDAVEWQKIST-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H15ClF3N3O3S/c26-24-30-13-18(36-24)14-32-21-19(15-6-2-1-3-7-15)10-5-11-31(21)22(33)20(23(32)34)16-8-4-9-17(12-16)35-25(27,28)29/h1-13H,14H2/p+1.

What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-phenyl-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-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 530.94 g/mol, XLogP of 5.68, 5 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-phenyl-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 70925904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).