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

C19H12ClF3N3O3S+ — CID 50938925

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H11ClF3N3O3S/c20-18-24-9-13(30-18)10-26-14-6-1-2-7-25(14)16(27)15(17(26)28)11-4-3-5-12(8-11)29-19(21,22)23/h1-9H,10H2/p+1
InChIKeyKAHQXJFLKXEGRC-UHFFFAOYSA-O
MW454.84 g/mol
LogP4.02
Rot. Bonds4

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50938925) has the molecular formula C19H12ClF3N3O3S+ and a molecular weight of 454.84 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-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-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50938925
Molecular FormulaC19H12ClF3N3O3S+
Molecular Weight454.84 g/mol
Exact Mass454.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H11ClF3N3O3S/c20-18-24-9-13(30-18)10-26-14-6-1-2-7-25(14)16(27)15(17(26)28)11-4-3-5-12(8-11)29-19(21,22)23/h1-9H,10H2/p+1
InChIKeyKAHQXJFLKXEGRC-UHFFFAOYSA-O
XLogP4.02
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50938925) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-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-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-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)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is KAHQXJFLKXEGRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11ClF3N3O3S/c20-18-24-9-13(30-18)10-26-14-6-1-2-7-25(14)16(27)15(17(26)28)11-4-3-5-12(8-11)29-19(21,22)23/h1-9H,10H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 454.84 g/mol, XLogP of 4.02, 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-3-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50938925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).