1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

C20H12ClF3N3O2+ — CID 50939385

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2c(F)ccc(F)c2F)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C20H11ClF3N3O2/c21-14-7-4-11(9-25-14)10-27-15-3-1-2-8-26(15)19(28)17(20(27)29)16-12(22)5-6-13(23)18(16)24/h1-9H,10H2/p+1
InChIKeyYXBDJWTZDLIYMS-UHFFFAOYSA-O
MW418.78 g/mol
LogP3.47
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939385) has the molecular formula C20H12ClF3N3O2+ and a molecular weight of 418.78 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939385
Molecular FormulaC20H12ClF3N3O2+
Molecular Weight418.78 g/mol
Exact Mass418.06
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2c(F)ccc(F)c2F)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C20H11ClF3N3O2/c21-14-7-4-11(9-25-14)10-27-15-3-1-2-8-26(15)19(28)17(20(27)29)16-12(22)5-6-13(23)18(16)24/h1-9H,10H2/p+1
InChIKeyYXBDJWTZDLIYMS-UHFFFAOYSA-O
XLogP3.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939385) is 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2c(F)ccc(F)c2F)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is YXBDJWTZDLIYMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11ClF3N3O2/c21-14-7-4-11(9-25-14)10-27-15-3-1-2-8-26(15)19(28)17(20(27)29)16-12(22)5-6-13(23)18(16)24/h1-9H,10H2/p+1.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 418.78 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-(2,3,6-trifluorophenyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).