4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide

C18H14FN5O5 — CID 22535593

IUPAC4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1Oc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14FN5O5/c1-28-13-4-2-3-5-14(13)29-18-15(24(26)27)16(20-10-21-18)22-23-17(25)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,23,25)(H,20,21,22)
InChIKeyGWSFVUQDIBQURI-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.08
Rot. Bonds7

About 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide

4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535593) has the molecular formula C18H14FN5O5 and a molecular weight of 399.34 g/mol. Its IUPAC name is 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535593
Molecular FormulaC18H14FN5O5
Molecular Weight399.34 g/mol
Exact Mass399.10
IUPAC Name4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccccc1Oc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14FN5O5/c1-28-13-4-2-3-5-14(13)29-18-15(24(26)27)16(20-10-21-18)22-23-17(25)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,23,25)(H,20,21,22)
InChIKeyGWSFVUQDIBQURI-UHFFFAOYSA-N
XLogP3.08
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.08
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-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
N'-[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479243
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
N'-(5-nitro-6-phenoxypyrimidin-4-yl)pyridine-4-carbohydrazide
CID 22536554
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
6-(2-methoxyphenoxy)-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22531140
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535593) is 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccccc1Oc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is GWSFVUQDIBQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O5/c1-28-13-4-2-3-5-14(13)29-18-15(24(26)27)16(20-10-21-18)22-23-17(25)11-6-8-12(19)9-7-11/h2-10H,1H3,(H,23,25)(H,20,21,22).
What are the key properties of 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide?
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 399.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).