5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline

C23H18BrClN6O3 — CID 23491101

IUPAC5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
SMILESO=[N+]([O-])c1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H18BrClN6O3/c24-18-6-7-19(20-17(18)5-2-8-26-20)34-23-21(31(32)33)22(27-14-28-23)30-11-9-29(10-12-30)16-4-1-3-15(25)13-16/h1-8,13-14H,9-12H2
InChIKeySTGWJPAUSCQOIH-UHFFFAOYSA-N
MW541.79 g/mol
LogP5.47
Rot. Bonds5

About 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline

5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline (PubChem CID 23491101) has the molecular formula C23H18BrClN6O3 and a molecular weight of 541.79 g/mol. Its IUPAC name is 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
PubChem CID23491101
Molecular FormulaC23H18BrClN6O3
Molecular Weight541.79 g/mol
Exact Mass540.03
IUPAC Name5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
SMILESO=[N+]([O-])c1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H18BrClN6O3/c24-18-6-7-19(20-17(18)5-2-8-26-20)34-23-21(31(32)33)22(27-14-28-23)30-11-9-29(10-12-30)16-4-1-3-15(25)13-16/h1-8,13-14H,9-12H2
InChIKeySTGWJPAUSCQOIH-UHFFFAOYSA-N
XLogP5.47
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.79
LogP ≤ 55.47
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

8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
8-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-5-bromoquinoline
CID 22537604
methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483279
ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494372
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
The IUPAC name of 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline (CID 23491101) is 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline is O=[N+]([O-])c1c(Oc2ccc(Br)c3cccnc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
The InChIKey is STGWJPAUSCQOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN6O3/c24-18-6-7-19(20-17(18)5-2-8-26-20)34-23-21(31(32)33)22(27-14-28-23)30-11-9-29(10-12-30)16-4-1-3-15(25)13-16/h1-8,13-14H,9-12H2.
What are the key properties of 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline has a molecular weight of 541.79 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 23491101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).