1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C18H11ClF2N3O2S+ — CID 50939249

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2c(F)cccc2F)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C18H10ClF2N3O2S/c19-18-22-8-10(27-18)9-24-13-6-1-2-7-23(13)16(25)15(17(24)26)14-11(20)4-3-5-12(14)21/h1-8H,9H2/p+1
InChIKeyRZJOAHVXBUWNLL-UHFFFAOYSA-O
MW406.82 g/mol
LogP3.40
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939249) has the molecular formula C18H11ClF2N3O2S+ and a molecular weight of 406.82 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939249
Molecular FormulaC18H11ClF2N3O2S+
Molecular Weight406.82 g/mol
Exact Mass406.02
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2c(F)cccc2F)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C18H10ClF2N3O2S/c19-18-22-8-10(27-18)9-24-13-6-1-2-7-23(13)16(25)15(17(24)26)14-11(20)4-3-5-12(14)21/h1-8H,9H2/p+1
InChIKeyRZJOAHVXBUWNLL-UHFFFAOYSA-O
XLogP3.40
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939249) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2c(F)cccc2F)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is RZJOAHVXBUWNLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H10ClF2N3O2S/c19-18-22-8-10(27-18)9-24-13-6-1-2-7-23(13)16(25)15(17(24)26)14-11(20)4-3-5-12(14)21/h1-8H,9H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 406.82 g/mol, XLogP of 3.40, 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-(2,6-difluorophenyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).