4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H12ClFN6O3 — CID 22527698

IUPAC4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccccc2F)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClFN6O3/c18-11-7-5-10(6-8-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-4-2-1-3-12(13)19/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyLVIJMCYUOVHRRX-UHFFFAOYSA-N
MW402.77 g/mol
LogP3.68
Rot. Bonds6

About 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22527698) has the molecular formula C17H12ClFN6O3 and a molecular weight of 402.77 g/mol. Its IUPAC name is 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22527698
Molecular FormulaC17H12ClFN6O3
Molecular Weight402.77 g/mol
Exact Mass402.06
IUPAC Name4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccccc2F)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClFN6O3/c18-11-7-5-10(6-8-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-4-2-1-3-12(13)19/h1-9H,(H,24,26)(H2,20,21,22,23)
InChIKeyLVIJMCYUOVHRRX-UHFFFAOYSA-N
XLogP3.68
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.77
LogP ≤ 53.68
H-Bond Donors ≤ 53
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

N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535060
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535812
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22527698) is 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2ccccc2F)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is LVIJMCYUOVHRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O3/c18-11-7-5-10(6-8-11)17(26)24-23-16-14(25(27)28)15(20-9-21-16)22-13-4-2-1-3-12(13)19/h1-9H,(H,24,26)(H2,20,21,22,23).
What are the key properties of 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 402.77 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22527698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).