N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

C18H13FN8O6 — CID 22535520

IUPACN'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H13FN8O6/c19-12-5-1-10(2-6-12)17(28)24-22-15-14(27(32)33)16(21-9-20-15)23-25-18(29)11-3-7-13(8-4-11)26(30)31/h1-9H,(H,24,28)(H,25,29)(H2,20,21,22,23)
InChIKeyPCJDLZMRYGDLIR-UHFFFAOYSA-N
MW456.35 g/mol
LogP1.95
Rot. Bonds8

About N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 22535520) has the molecular formula C18H13FN8O6 and a molecular weight of 456.35 g/mol. Its IUPAC name is N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
PubChem CID22535520
Molecular FormulaC18H13FN8O6
Molecular Weight456.35 g/mol
Exact Mass456.09
IUPAC NameN'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H13FN8O6/c19-12-5-1-10(2-6-12)17(28)24-22-15-14(27(32)33)16(21-9-20-15)23-25-18(29)11-3-7-13(8-4-11)26(30)31/h1-9H,(H,24,28)(H,25,29)(H2,20,21,22,23)
InChIKeyPCJDLZMRYGDLIR-UHFFFAOYSA-N
XLogP1.95
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide
CID 23487976
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531067
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22530681
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 22535520) is N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is O=C(NNc1ncnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The InChIKey is PCJDLZMRYGDLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN8O6/c19-12-5-1-10(2-6-12)17(28)24-22-15-14(27(32)33)16(21-9-20-15)23-25-18(29)11-3-7-13(8-4-11)26(30)31/h1-9H,(H,24,28)(H,25,29)(H2,20,21,22,23).
What are the key properties of N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 456.35 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 22535520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).