5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline

C17H16N6O2 — CID 46238560

IUPAC5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncccn3)CC2)c2ncccc12
InChIInChI=1S/C17H16N6O2/c24-23(25)14-4-5-15(16-13(14)3-1-6-18-16)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8H,9-12H2
InChIKeyYHMXMAIZNCZYLQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.26
Rot. Bonds3

About 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline

5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline (PubChem CID 46238560) has the molecular formula C17H16N6O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
PubChem CID46238560
Molecular FormulaC17H16N6O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncccn3)CC2)c2ncccc12
InChIInChI=1S/C17H16N6O2/c24-23(25)14-4-5-15(16-13(14)3-1-6-18-16)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8H,9-12H2
InChIKeyYHMXMAIZNCZYLQ-UHFFFAOYSA-N
XLogP2.26
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]phenol
CID 30746841
4-(5-nitroquinolin-8-yl)piperazin-2-one
CID 46850818
5-nitro-8-(4-pyridin-2-ylpiperazin-1-yl)quinoline;bis(2,2,2-trifluoroacetic acid)
CID 46238557
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroquinoline
CID 66211256
(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
CID 25332109
1'-(5-nitroquinolin-8-yl)spiro[indene-1,4'-piperidine]
CID 46238580
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 31662357
1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
CID 42949561

Frequently Asked Questions

What is the IUPAC name of 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline?
The IUPAC name of 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline (CID 46238560) is 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline.
What is the SMILES notation for 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline?
The canonical SMILES for 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline is O=[N+]([O-])c1ccc(N2CCN(c3ncccn3)CC2)c2ncccc12.
What is the InChIKey of 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline?
The InChIKey is YHMXMAIZNCZYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-23(25)14-4-5-15(16-13(14)3-1-6-18-16)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8H,9-12H2.
What are the key properties of 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline?
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline has a molecular weight of 336.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline is sourced from PubChem (CID 46238560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).