1-(6-chloropyrimidin-4-yl)oxyisoquinoline

C13H8ClN3O — CID 87890292

IUPAC1-(6-chloropyrimidin-4-yl)oxyisoquinoline
SMILESClc1cc(Oc2nccc3ccccc23)ncn1
InChIInChI=1S/C13H8ClN3O/c14-11-7-12(17-8-16-11)18-13-10-4-2-1-3-9(10)5-6-15-13/h1-8H
InChIKeyZHNXNNSSEZLLLD-UHFFFAOYSA-N
MW257.68 g/mol
LogP3.47
Rot. Bonds2

About 1-(6-chloropyrimidin-4-yl)oxyisoquinoline

1-(6-chloropyrimidin-4-yl)oxyisoquinoline (PubChem CID 87890292) has the molecular formula C13H8ClN3O and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-(6-chloropyrimidin-4-yl)oxyisoquinoline.

Molecular Properties

Compound Name1-(6-chloropyrimidin-4-yl)oxyisoquinoline
PubChem CID87890292
Molecular FormulaC13H8ClN3O
Molecular Weight257.68 g/mol
Exact Mass257.04
IUPAC Name1-(6-chloropyrimidin-4-yl)oxyisoquinoline
SMILESClc1cc(Oc2nccc3ccccc23)ncn1
InChIInChI=1S/C13H8ClN3O/c14-11-7-12(17-8-16-11)18-13-10-4-2-1-3-9(10)5-6-15-13/h1-8H
InChIKeyZHNXNNSSEZLLLD-UHFFFAOYSA-N
XLogP3.47
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyrimidin-4-yl)oxyisoquinoline?
The IUPAC name of 1-(6-chloropyrimidin-4-yl)oxyisoquinoline (CID 87890292) is 1-(6-chloropyrimidin-4-yl)oxyisoquinoline.
What is the SMILES notation for 1-(6-chloropyrimidin-4-yl)oxyisoquinoline?
The canonical SMILES for 1-(6-chloropyrimidin-4-yl)oxyisoquinoline is Clc1cc(Oc2nccc3ccccc23)ncn1.
What is the InChIKey of 1-(6-chloropyrimidin-4-yl)oxyisoquinoline?
The InChIKey is ZHNXNNSSEZLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O/c14-11-7-12(17-8-16-11)18-13-10-4-2-1-3-9(10)5-6-15-13/h1-8H.
What are the key properties of 1-(6-chloropyrimidin-4-yl)oxyisoquinoline?
1-(6-chloropyrimidin-4-yl)oxyisoquinoline has a molecular weight of 257.68 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyrimidin-4-yl)oxyisoquinoline is sourced from PubChem (CID 87890292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).