3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C20H14BrClN3O2+ — CID 87572507

IUPAC3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(Br)c2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C20H13BrClN3O2/c21-15-5-3-4-14(10-15)18-19(26)24-9-2-1-6-17(24)25(20(18)27)12-13-7-8-16(22)23-11-13/h1-11H,12H2/p+1
InChIKeyFXFBCLLJLOGYOA-UHFFFAOYSA-O
MW443.71 g/mol
LogP3.82
Rot. Bonds3

About 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 87572507) has the molecular formula C20H14BrClN3O2+ and a molecular weight of 443.71 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID87572507
Molecular FormulaC20H14BrClN3O2+
Molecular Weight443.71 g/mol
Exact Mass442.00
IUPAC Name3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cccc(Br)c2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
InChIInChI=1S/C20H13BrClN3O2/c21-15-5-3-4-14(10-15)18-19(26)24-9-2-1-6-17(24)25(20(18)27)12-13-7-8-16(22)23-11-13/h1-11H,12H2/p+1
InChIKeyFXFBCLLJLOGYOA-UHFFFAOYSA-O
XLogP3.82
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 87572507) is 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cccc(Br)c2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12.
What is the InChIKey of 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is FXFBCLLJLOGYOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13BrClN3O2/c21-15-5-3-4-14(10-15)18-19(26)24-9-2-1-6-17(24)25(20(18)27)12-13-7-8-16(22)23-11-13/h1-11H,12H2/p+1.
What are the key properties of 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 443.71 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 87572507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).