N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide

C21H15BrN6O4 — CID 22535286

IUPACN'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H15BrN6O4/c1-12-5-2-3-6-13(12)20(29)27-26-19-18(28(30)31)21(25-11-24-19)32-16-9-8-15(22)14-7-4-10-23-17(14)16/h2-11H,1H3,(H,27,29)(H,24,25,26)
InChIKeyRAVMSMWPACBKIG-UHFFFAOYSA-N
MW495.29 g/mol
LogP4.55
Rot. Bonds6

About N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide

N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide (PubChem CID 22535286) has the molecular formula C21H15BrN6O4 and a molecular weight of 495.29 g/mol. Its IUPAC name is N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
PubChem CID22535286
Molecular FormulaC21H15BrN6O4
Molecular Weight495.29 g/mol
Exact Mass494.03
IUPAC NameN'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
SMILESCc1ccccc1C(=O)NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C21H15BrN6O4/c1-12-5-2-3-6-13(12)20(29)27-26-19-18(28(30)31)21(25-11-24-19)32-16-9-8-15(22)14-7-4-10-23-17(14)16/h2-11H,1H3,(H,27,29)(H,24,25,26)
InChIKeyRAVMSMWPACBKIG-UHFFFAOYSA-N
XLogP4.55
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 54.55
H-Bond Donors ≤ 52
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'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536029
5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
2-fluoro-N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493858
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528291
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
N'-(5-amino-6-quinolin-8-yloxypyrimidin-4-yl)-2-methylbenzohydrazide
CID 19141803
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22537609

Frequently Asked Questions

What is the IUPAC name of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The IUPAC name of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide (CID 22535286) is N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The canonical SMILES for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide is Cc1ccccc1C(=O)NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The InChIKey is RAVMSMWPACBKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O4/c1-12-5-2-3-6-13(12)20(29)27-26-19-18(28(30)31)21(25-11-24-19)32-16-9-8-15(22)14-7-4-10-23-17(14)16/h2-11H,1H3,(H,27,29)(H,24,25,26).
What are the key properties of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide has a molecular weight of 495.29 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide is sourced from PubChem (CID 22535286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).