8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline

C22H13N5O4 — CID 23493774

IUPAC8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
SMILESO=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1Oc1cccc2cccnc12
InChIInChI=1S/C22H13N5O4/c28-27(29)20-21(30-16-9-1-5-14-7-3-11-23-18(14)16)25-13-26-22(20)31-17-10-2-6-15-8-4-12-24-19(15)17/h1-13H
InChIKeyHKFBBZGABTWVGX-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.07
Rot. Bonds5

About 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline

8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline (PubChem CID 23493774) has the molecular formula C22H13N5O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline.

Molecular Properties

Compound Name8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
PubChem CID23493774
Molecular FormulaC22H13N5O4
Molecular Weight411.38 g/mol
Exact Mass411.10
IUPAC Name8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
SMILESO=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1Oc1cccc2cccnc12
InChIInChI=1S/C22H13N5O4/c28-27(29)20-21(30-16-9-1-5-14-7-3-11-23-18(14)16)25-13-26-22(20)31-17-10-2-6-15-8-4-12-24-19(15)17/h1-13H
InChIKeyHKFBBZGABTWVGX-UHFFFAOYSA-N
XLogP5.07
TPSA113.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493844
N-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
N-(2-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493822
5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
2-fluoro-N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493858
8-[(6-chloro-3-nitro-2-pyridinyl)oxy]quinoline
CID 61057607
8-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494057
8-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]quinoline
CID 751552

Frequently Asked Questions

What is the IUPAC name of 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline?
The IUPAC name of 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline (CID 23493774) is 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline.
What is the SMILES notation for 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline?
The canonical SMILES for 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline is O=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1Oc1cccc2cccnc12.
What is the InChIKey of 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline?
The InChIKey is HKFBBZGABTWVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O4/c28-27(29)20-21(30-16-9-1-5-14-7-3-11-23-18(14)16)25-13-26-22(20)31-17-10-2-6-15-8-4-12-24-19(15)17/h1-13H.
What are the key properties of 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline?
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline has a molecular weight of 411.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline is sourced from PubChem (CID 23493774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).