N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide

C13H12N8O6 — CID 4557205

IUPACN-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide
SMILESNc1ncnc(NNC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N8O6/c14-11-10(21(26)27)12(17-6-16-11)19-18-9(22)5-15-13(23)7-1-3-8(4-2-7)20(24)25/h1-4,6H,5H2,(H,15,23)(H,18,22)(H3,14,16,17,19)
InChIKeyIHERWZFOSUIKLG-UHFFFAOYSA-N
MW376.29 g/mol
LogP-0.25
Rot. Bonds7

About N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide

N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4557205) has the molecular formula C13H12N8O6 and a molecular weight of 376.29 g/mol. Its IUPAC name is N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide
PubChem CID4557205
Molecular FormulaC13H12N8O6
Molecular Weight376.29 g/mol
Exact Mass376.09
IUPAC NameN-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide
SMILESNc1ncnc(NNC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N8O6/c14-11-10(21(26)27)12(17-6-16-11)19-18-9(22)5-15-13(23)7-1-3-8(4-2-7)20(24)25/h1-4,6H,5H2,(H,15,23)(H,18,22)(H3,14,16,17,19)
InChIKeyIHERWZFOSUIKLG-UHFFFAOYSA-N
XLogP-0.25
TPSA208.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 5-0.25
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

N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 71687858
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
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'-[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-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide (CID 4557205) is N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide is Nc1ncnc(NNC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is IHERWZFOSUIKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O6/c14-11-10(21(26)27)12(17-6-16-11)19-18-9(22)5-15-13(23)7-1-3-8(4-2-7)20(24)25/h1-4,6H,5H2,(H,15,23)(H,18,22)(H3,14,16,17,19).
What are the key properties of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide?
N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 376.29 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4557205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).