ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

C20H17N7O7 — CID 22528939

IUPACethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H17N7O7/c1-2-34-20(29)12-7-9-13(10-8-12)23-17-16(27(32)33)18(22-11-21-17)24-25-19(28)14-5-3-4-6-15(14)26(30)31/h3-11H,2H2,1H3,(H,25,28)(H2,21,22,23,24)
InChIKeyKZGPZTYYOPWGDX-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.97
Rot. Bonds9

About ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 22528939) has the molecular formula C20H17N7O7 and a molecular weight of 467.40 g/mol. Its IUPAC name is ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID22528939
Molecular FormulaC20H17N7O7
Molecular Weight467.40 g/mol
Exact Mass467.12
IUPAC Nameethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H17N7O7/c1-2-34-20(29)12-7-9-13(10-8-12)23-17-16(27(32)33)18(22-11-21-17)24-25-19(28)14-5-3-4-6-15(14)26(30)31/h3-11H,2H2,1H3,(H,25,28)(H2,21,22,23,24)
InChIKeyKZGPZTYYOPWGDX-UHFFFAOYSA-N
XLogP2.97
TPSA191.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533821
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 22528939) is ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3[N+](=O)[O-])c2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is KZGPZTYYOPWGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O7/c1-2-34-20(29)12-7-9-13(10-8-12)23-17-16(27(32)33)18(22-11-21-17)24-25-19(28)14-5-3-4-6-15(14)26(30)31/h3-11H,2H2,1H3,(H,25,28)(H2,21,22,23,24).
What are the key properties of ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 467.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).