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

C23H19ClN6O3 — CID 23490992

IUPAC8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
SMILESO=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H19ClN6O3/c24-17-6-2-7-18(14-17)28-10-12-29(13-11-28)22-21(30(31)32)23(27-15-26-22)33-19-8-1-4-16-5-3-9-25-20(16)19/h1-9,14-15H,10-13H2
InChIKeySMXQRVQSNVXTAX-UHFFFAOYSA-N
MW462.90 g/mol
LogP4.71
Rot. Bonds5

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

8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline (PubChem CID 23490992) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
PubChem CID23490992
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
SMILESO=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H19ClN6O3/c24-17-6-2-7-18(14-17)28-10-12-29(13-11-28)22-21(30(31)32)23(27-15-26-22)33-19-8-1-4-16-5-3-9-25-20(16)19/h1-9,14-15H,10-13H2
InChIKeySMXQRVQSNVXTAX-UHFFFAOYSA-N
XLogP4.71
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.71
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

5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23491101
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483279
8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494065
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494068
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482308
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
The IUPAC name of 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline (CID 23490992) is 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline is O=[N+]([O-])c1c(Oc2cccc3cccnc23)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
The InChIKey is SMXQRVQSNVXTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c24-17-6-2-7-18(14-17)28-10-12-29(13-11-28)22-21(30(31)32)23(27-15-26-22)33-19-8-1-4-16-5-3-9-25-20(16)19/h1-9,14-15H,10-13H2.
What are the key properties of 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline?
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline has a molecular weight of 462.90 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 23490992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).