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

C17H19ClN8O5 — CID 23490352

IUPAC4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCCN1CCN(c2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19ClN8O5/c1-2-23-5-7-24(8-6-23)16-14(26(30)31)15(19-10-20-16)21-22-17(27)11-3-4-12(18)13(9-11)25(28)29/h3-4,9-10H,2,5-8H2,1H3,(H,22,27)(H,19,20,21)
InChIKeyLTVBWXQUXIRBRW-UHFFFAOYSA-N
MW450.84 g/mol
LogP1.85
Rot. Bonds7

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

4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 23490352) has the molecular formula C17H19ClN8O5 and a molecular weight of 450.84 g/mol. Its IUPAC name is 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID23490352
Molecular FormulaC17H19ClN8O5
Molecular Weight450.84 g/mol
Exact Mass450.12
IUPAC Name4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCCN1CCN(c2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H19ClN8O5/c1-2-23-5-7-24(8-6-23)16-14(26(30)31)15(19-10-20-16)21-22-17(27)11-3-4-12(18)13(9-11)25(28)29/h3-4,9-10H,2,5-8H2,1H3,(H,22,27)(H,19,20,21)
InChIKeyLTVBWXQUXIRBRW-UHFFFAOYSA-N
XLogP1.85
TPSA159.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 51.85
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

N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23490349
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
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
N-[4-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22536271
N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23491084
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide
CID 23495153
4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23484906
N'-[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536247
4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 23490352) is 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is CCN1CCN(c2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is LTVBWXQUXIRBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN8O5/c1-2-23-5-7-24(8-6-23)16-14(26(30)31)15(19-10-20-16)21-22-17(27)11-3-4-12(18)13(9-11)25(28)29/h3-4,9-10H,2,5-8H2,1H3,(H,22,27)(H,19,20,21).
What are the key properties of 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 450.84 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 23490352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).