N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide

C18H14Cl2N8O5 — CID 22536551

IUPACN'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N8O5/c19-11-1-2-13(12(20)7-11)33-8-14(29)24-25-16-15(28(31)32)17(23-9-22-16)26-27-18(30)10-3-5-21-6-4-10/h1-7,9H,8H2,(H,24,29)(H,27,30)(H2,22,23,25,26)
InChIKeyPTMYUPSHZHJSFB-UHFFFAOYSA-N
MW493.27 g/mol
LogP2.37
Rot. Bonds9

About N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide

N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide (PubChem CID 22536551) has the molecular formula C18H14Cl2N8O5 and a molecular weight of 493.27 g/mol. Its IUPAC name is N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
PubChem CID22536551
Molecular FormulaC18H14Cl2N8O5
Molecular Weight493.27 g/mol
Exact Mass492.05
IUPAC NameN'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N8O5/c19-11-1-2-13(12(20)7-11)33-8-14(29)24-25-16-15(28(31)32)17(23-9-22-16)26-27-18(30)10-3-5-21-6-4-10/h1-7,9H,8H2,(H,24,29)(H,27,30)(H2,22,23,25,26)
InChIKeyPTMYUPSHZHJSFB-UHFFFAOYSA-N
XLogP2.37
TPSA173.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.27
LogP ≤ 52.37
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'}

Analyze N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide with MolForge

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Related Compounds

N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536623
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22532988
2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479509
2-(2,4-dichlorophenoxy)-N'-(6-ethoxy-5-nitropyrimidin-4-yl)acetohydrazide
CID 22537163
2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide
CID 22537193
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23485345
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479032
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23491273
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide
CID 108541628

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
The IUPAC name of N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide (CID 22536551) is N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide.
What is the SMILES notation for N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
The canonical SMILES for N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide is O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
The InChIKey is PTMYUPSHZHJSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N8O5/c19-11-1-2-13(12(20)7-11)33-8-14(29)24-25-16-15(28(31)32)17(23-9-22-16)26-27-18(30)10-3-5-21-6-4-10/h1-7,9H,8H2,(H,24,29)(H,27,30)(H2,22,23,25,26).
What are the key properties of N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide?
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide has a molecular weight of 493.27 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide is sourced from PubChem (CID 22536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).