7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

C21H16BrClN3O3+ — CID 155662373

IUPAC7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1c(O)[n+](Cc2ccc(Cl)nc2)c2ccc(Oc3ccc(Br)cc3)cn2c1=O
InChIInChI=1S/C21H15BrClN3O3/c1-13-20(27)25(11-14-2-8-18(23)24-10-14)19-9-7-17(12-26(19)21(13)28)29-16-5-3-15(22)4-6-16/h2-10,12H,11H2,1H3/p+1
InChIKeyWSLVVGVTKUBSIF-UHFFFAOYSA-O
MW473.73 g/mol
LogP4.25
Rot. Bonds4

About 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 155662373) has the molecular formula C21H16BrClN3O3+ and a molecular weight of 473.73 g/mol. Its IUPAC name is 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID155662373
Molecular FormulaC21H16BrClN3O3+
Molecular Weight473.73 g/mol
Exact Mass472.01
IUPAC Name7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESCc1c(O)[n+](Cc2ccc(Cl)nc2)c2ccc(Oc3ccc(Br)cc3)cn2c1=O
InChIInChI=1S/C21H15BrClN3O3/c1-13-20(27)25(11-14-2-8-18(23)24-10-14)19-9-7-17(12-26(19)21(13)28)29-16-5-3-15(22)4-6-16/h2-10,12H,11H2,1H3/p+1
InChIKeyWSLVVGVTKUBSIF-UHFFFAOYSA-O
XLogP4.25
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 155662373) is 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1c(O)[n+](Cc2ccc(Cl)nc2)c2ccc(Oc3ccc(Br)cc3)cn2c1=O.
What is the InChIKey of 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is WSLVVGVTKUBSIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15BrClN3O3/c1-13-20(27)25(11-14-2-8-18(23)24-10-14)19-9-7-17(12-26(19)21(13)28)29-16-5-3-15(22)4-6-16/h2-10,12H,11H2,1H3/p+1.
What are the key properties of 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?
7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 473.73 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenoxy)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxy-3-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 155662373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).