N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide

C20H17FN6O3 — CID 22531446

IUPACN'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(N2CCCc3ccccc32)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C20H17FN6O3/c21-15-9-3-2-8-14(15)20(28)25-24-18-17(27(29)30)19(23-12-22-18)26-11-5-7-13-6-1-4-10-16(13)26/h1-4,6,8-10,12H,5,7,11H2,(H,25,28)(H,22,23,24)
InChIKeyCEOXKMSLWNXNIS-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.37
Rot. Bonds5

About N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide

N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide (PubChem CID 22531446) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
PubChem CID22531446
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC NameN'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(N2CCCc3ccccc32)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C20H17FN6O3/c21-15-9-3-2-8-14(15)20(28)25-24-18-17(27(29)30)19(23-12-22-18)26-11-5-7-13-6-1-4-10-16(13)26/h1-4,6,8-10,12H,5,7,11H2,(H,25,28)(H,22,23,24)
InChIKeyCEOXKMSLWNXNIS-UHFFFAOYSA-N
XLogP3.37
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
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

1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
N'-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23481821
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535789
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484858
2-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 22528361
N-(2,5-difluorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481857
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22535774
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide (CID 22531446) is N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide is O=C(NNc1ncnc(N2CCCc3ccccc32)c1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The InChIKey is CEOXKMSLWNXNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c21-15-9-3-2-8-14(15)20(28)25-24-18-17(27(29)30)19(23-12-22-18)26-11-5-7-13-6-1-4-10-16(13)26/h1-4,6,8-10,12H,5,7,11H2,(H,25,28)(H,22,23,24).
What are the key properties of N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide has a molecular weight of 408.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide is sourced from PubChem (CID 22531446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).