N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C18H13Cl3N6O4 — CID 22532988

IUPACN'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl3N6O4/c19-10-1-4-12(5-2-10)24-17-16(27(29)30)18(23-9-22-17)26-25-15(28)8-31-14-6-3-11(20)7-13(14)21/h1-7,9H,8H2,(H,25,28)(H2,22,23,24,26)
InChIKeyXLVNRYNQDXUEQF-UHFFFAOYSA-N
MW483.70 g/mol
LogP4.61
Rot. Bonds8

About N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 22532988) has the molecular formula C18H13Cl3N6O4 and a molecular weight of 483.70 g/mol. Its IUPAC name is N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID22532988
Molecular FormulaC18H13Cl3N6O4
Molecular Weight483.70 g/mol
Exact Mass482.01
IUPAC NameN'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13Cl3N6O4/c19-10-1-4-12(5-2-10)24-17-16(27(29)30)18(23-9-22-17)26-25-15(28)8-31-14-6-3-11(20)7-13(14)21/h1-7,9H,8H2,(H,25,28)(H2,22,23,24,26)
InChIKeyXLVNRYNQDXUEQF-UHFFFAOYSA-N
XLogP4.61
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479509
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23485345
2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide
CID 22537193
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22536551
2-(2,4-dichlorophenoxy)-N'-(6-ethoxy-5-nitropyrimidin-4-yl)acetohydrazide
CID 22537163
2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479032
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536623
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19149232
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
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

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 22532988) is N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Nc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is XLVNRYNQDXUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N6O4/c19-10-1-4-12(5-2-10)24-17-16(27(29)30)18(23-9-22-17)26-25-15(28)8-31-14-6-3-11(20)7-13(14)21/h1-7,9H,8H2,(H,25,28)(H2,22,23,24,26).
What are the key properties of N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 483.70 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 22532988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).