8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

C24H21FN6O3 — CID 23494068

IUPAC8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(N4CCN(c5ccccc5F)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C24H21FN6O3/c1-16-9-10-17-5-4-8-20(21(17)28-16)34-24-22(31(32)33)23(26-15-27-24)30-13-11-29(12-14-30)19-7-3-2-6-18(19)25/h2-10,15H,11-14H2,1H3
InChIKeyPJFPDVDVPIGGQC-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.50
Rot. Bonds5

About 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline

8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (PubChem CID 23494068) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.

Molecular Properties

Compound Name8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
PubChem CID23494068
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
SMILESCc1ccc2cccc(Oc3ncnc(N4CCN(c5ccccc5F)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C24H21FN6O3/c1-16-9-10-17-5-4-8-20(21(17)28-16)34-24-22(31(32)33)23(26-15-27-24)30-13-11-29(12-14-30)19-7-3-2-6-18(19)25/h2-10,15H,11-14H2,1H3
InChIKeyPJFPDVDVPIGGQC-UHFFFAOYSA-N
XLogP4.50
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.50
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'}

Analyze 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494065
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526
4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-(2-methylquinolin-8-yl)oxypyrimidin-5-amine
CID 19142003
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-5-nitropyrimidine
CID 3556880
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
4-(2-methylquinolin-8-yl)oxy-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-amine
CID 19142004
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458

Frequently Asked Questions

What is the IUPAC name of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The IUPAC name of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline (CID 23494068) is 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline.
What is the SMILES notation for 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The canonical SMILES for 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is Cc1ccc2cccc(Oc3ncnc(N4CCN(c5ccccc5F)CC4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
The InChIKey is PJFPDVDVPIGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-16-9-10-17-5-4-8-20(21(17)28-16)34-24-22(31(32)33)23(26-15-27-24)30-13-11-29(12-14-30)19-7-3-2-6-18(19)25/h2-10,15H,11-14H2,1H3.
What are the key properties of 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline?
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline has a molecular weight of 460.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline is sourced from PubChem (CID 23494068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).