N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C17H20N8O5 — CID 23490349

IUPACN'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCCN1CCN(c2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N8O5/c1-2-22-6-8-23(9-7-22)16-14(25(29)30)15(18-11-19-16)20-21-17(26)12-4-3-5-13(10-12)24(27)28/h3-5,10-11H,2,6-9H2,1H3,(H,21,26)(H,18,19,20)
InChIKeyUWFNUKIIYOZEIJ-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.19
Rot. Bonds7

About N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 23490349) has the molecular formula C17H20N8O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID23490349
Molecular FormulaC17H20N8O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC NameN'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCCN1CCN(c2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N8O5/c1-2-22-6-8-23(9-7-22)16-14(25(29)30)15(18-11-19-16)20-21-17(26)12-4-3-5-13(10-12)24(27)28/h3-5,10-11H,2,6-9H2,1H3,(H,21,26)(H,18,19,20)
InChIKeyUWFNUKIIYOZEIJ-UHFFFAOYSA-N
XLogP1.19
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
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

4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23490352
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23490358
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23490359
ethyl 1-[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 23494349
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490887
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 23490349) is N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is CCN1CCN(c2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is UWFNUKIIYOZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O5/c1-2-22-6-8-23(9-7-22)16-14(25(29)30)15(18-11-19-16)20-21-17(26)12-4-3-5-13(10-12)24(27)28/h3-5,10-11H,2,6-9H2,1H3,(H,21,26)(H,18,19,20).
What are the key properties of N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 416.40 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 23490349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).