ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

C20H17FN6O5 — CID 22535827

IUPACethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C20H17FN6O5/c1-2-32-20(29)13-8-4-6-10-15(13)24-17-16(27(30)31)18(23-11-22-17)25-26-19(28)12-7-3-5-9-14(12)21/h3-11H,2H2,1H3,(H,26,28)(H2,22,23,24,25)
InChIKeyMVSKZABZCFWXQT-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.20
Rot. Bonds8

About ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22535827) has the molecular formula C20H17FN6O5 and a molecular weight of 440.39 g/mol. Its IUPAC name is ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22535827
Molecular FormulaC20H17FN6O5
Molecular Weight440.39 g/mol
Exact Mass440.12
IUPAC Nameethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C20H17FN6O5/c1-2-32-20(29)13-8-4-6-10-15(13)24-17-16(27(30)31)18(23-11-22-17)25-26-19(28)12-7-3-5-9-14(12)21/h3-11H,2H2,1H3,(H,26,28)(H2,22,23,24,25)
InChIKeyMVSKZABZCFWXQT-UHFFFAOYSA-N
XLogP3.20
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-fluoro-N'-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527560
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535812
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 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22535827) is ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccccc2F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is MVSKZABZCFWXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O5/c1-2-32-20(29)13-8-4-6-10-15(13)24-17-16(27(30)31)18(23-11-22-17)25-26-19(28)12-7-3-5-9-14(12)21/h3-11H,2H2,1H3,(H,26,28)(H2,22,23,24,25).
What are the key properties of ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 440.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22535827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).