N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide

C17H11F3N6O3 — CID 22535812

IUPACN'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C17H11F3N6O3/c18-9-5-6-12(20)13(7-9)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)10-3-1-2-4-11(10)19/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeySSKICGUHDNOEIN-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.30
Rot. Bonds6

About N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide

N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide (PubChem CID 22535812) has the molecular formula C17H11F3N6O3 and a molecular weight of 404.31 g/mol. Its IUPAC name is N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
PubChem CID22535812
Molecular FormulaC17H11F3N6O3
Molecular Weight404.31 g/mol
Exact Mass404.08
IUPAC NameN'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-])c1ccccc1F
InChIInChI=1S/C17H11F3N6O3/c18-9-5-6-12(20)13(7-9)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)10-3-1-2-4-11(10)19/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeySSKICGUHDNOEIN-UHFFFAOYSA-N
XLogP3.30
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.30
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'}

Analyze N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide 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

2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536653
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22535774
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535789
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22535771
2-fluoro-N'-[6-[(4-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23483819
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22535775
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
N'-[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150925
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide (CID 22535812) is N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide is O=C(NNc1ncnc(Nc2cc(F)ccc2F)c1[N+](=O)[O-])c1ccccc1F.
What is the InChIKey of N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
The InChIKey is SSKICGUHDNOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6O3/c18-9-5-6-12(20)13(7-9)23-15-14(26(28)29)16(22-8-21-15)24-25-17(27)10-3-1-2-4-11(10)19/h1-8H,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide?
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide has a molecular weight of 404.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide is sourced from PubChem (CID 22535812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).