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

C21H20N6O6 — CID 22528950

IUPACethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H20N6O6/c1-3-33-21(29)14-4-8-15(9-5-14)24-18-17(27(30)31)19(23-12-22-18)25-26-20(28)13-6-10-16(32-2)11-7-13/h4-12H,3H2,1-2H3,(H,26,28)(H2,22,23,24,25)
InChIKeyMDNBDCKMWXWDNA-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.07
Rot. Bonds9

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

ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22528950) has the molecular formula C21H20N6O6 and a molecular weight of 452.43 g/mol. Its IUPAC name is ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22528950
Molecular FormulaC21H20N6O6
Molecular Weight452.43 g/mol
Exact Mass452.14
IUPAC Nameethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H20N6O6/c1-3-33-21(29)14-4-8-15(9-5-14)24-18-17(27(30)31)19(23-12-22-18)25-26-20(28)13-6-10-16(32-2)11-7-13/h4-12H,3H2,1-2H3,(H,26,28)(H2,22,23,24,25)
InChIKeyMDNBDCKMWXWDNA-UHFFFAOYSA-N
XLogP3.07
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.07
H-Bond Donors ≤ 53
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'}

Analyze ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23495471
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22528950) is ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(OC)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is MDNBDCKMWXWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O6/c1-3-33-21(29)14-4-8-15(9-5-14)24-18-17(27(30)31)19(23-12-22-18)25-26-20(28)13-6-10-16(32-2)11-7-13/h4-12H,3H2,1-2H3,(H,26,28)(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 452.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).