2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium

C13H9N3O — CID 10036536

IUPAC2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium
SMILES[O-][n+]1cc(-c2cncnc2)c2ccccc2c1
InChIInChI=1S/C13H9N3O/c17-16-7-10-3-1-2-4-12(10)13(8-16)11-5-14-9-15-6-11/h1-9H
InChIKeyCODOIBQOGOAMLW-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.93
Rot. Bonds1

About 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium

2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium (PubChem CID 10036536) has the molecular formula C13H9N3O and a molecular weight of 223.24 g/mol. Its IUPAC name is 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium.

Molecular Properties

Compound Name2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium
PubChem CID10036536
Molecular FormulaC13H9N3O
Molecular Weight223.24 g/mol
Exact Mass223.07
IUPAC Name2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium
SMILES[O-][n+]1cc(-c2cncnc2)c2ccccc2c1
InChIInChI=1S/C13H9N3O/c17-16-7-10-3-1-2-4-12(10)13(8-16)11-5-14-9-15-6-11/h1-9H
InChIKeyCODOIBQOGOAMLW-UHFFFAOYSA-N
XLogP1.93
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium 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 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium?
The IUPAC name of 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium (CID 10036536) is 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium.
What is the SMILES notation for 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium?
The canonical SMILES for 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium is [O-][n+]1cc(-c2cncnc2)c2ccccc2c1.
What is the InChIKey of 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium?
The InChIKey is CODOIBQOGOAMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O/c17-16-7-10-3-1-2-4-12(10)13(8-16)11-5-14-9-15-6-11/h1-9H.
What are the key properties of 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium?
2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium has a molecular weight of 223.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4-pyrimidin-5-ylisoquinolin-2-ium is sourced from PubChem (CID 10036536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).