1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C24H22ClN4O2+ — CID 66563433

IUPAC1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESC=C(NC)c1ccc(-c2c(O)[n+](CCc3ccc(Cl)nc3)c3ccccn3c2=O)cc1
InChIInChI=1S/C24H21ClN4O2/c1-16(26-2)18-7-9-19(10-8-18)22-23(30)28-13-4-3-5-21(28)29(24(22)31)14-12-17-6-11-20(25)27-15-17/h3-11,13,15,26H,1,12,14H2,2H3/p+1
InChIKeyQFKZKPXDXYAUFP-UHFFFAOYSA-O
MW433.92 g/mol
LogP3.44
Rot. Bonds6

About 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 66563433) has the molecular formula C24H22ClN4O2+ and a molecular weight of 433.92 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID66563433
Molecular FormulaC24H22ClN4O2+
Molecular Weight433.92 g/mol
Exact Mass433.14
IUPAC Name1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESC=C(NC)c1ccc(-c2c(O)[n+](CCc3ccc(Cl)nc3)c3ccccn3c2=O)cc1
InChIInChI=1S/C24H21ClN4O2/c1-16(26-2)18-7-9-19(10-8-18)22-23(30)28-13-4-3-5-21(28)29(24(22)31)14-12-17-6-11-20(25)27-15-17/h3-11,13,15,26H,1,12,14H2,2H3/p+1
InChIKeyQFKZKPXDXYAUFP-UHFFFAOYSA-O
XLogP3.44
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.44
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 66563433) is 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is C=C(NC)c1ccc(-c2c(O)[n+](CCc3ccc(Cl)nc3)c3ccccn3c2=O)cc1.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is QFKZKPXDXYAUFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21ClN4O2/c1-16(26-2)18-7-9-19(10-8-18)22-23(30)28-13-4-3-5-21(28)29(24(22)31)14-12-17-6-11-20(25)27-15-17/h3-11,13,15,26H,1,12,14H2,2H3/p+1.
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 433.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-hydroxy-3-[4-[1-(methylamino)ethenyl]phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 66563433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).