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

C18H12Cl2F2N6O4 — CID 22537193

IUPAC2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C18H12Cl2F2N6O4/c19-9-1-4-14(11(20)5-9)32-7-15(29)26-27-18-16(28(30)31)17(23-8-24-18)25-13-3-2-10(21)6-12(13)22/h1-6,8H,7H2,(H,26,29)(H2,23,24,25,27)
InChIKeyGKSZTMYVPIBWPR-UHFFFAOYSA-N
MW485.23 g/mol
LogP4.24
Rot. Bonds8

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

2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide (PubChem CID 22537193) has the molecular formula C18H12Cl2F2N6O4 and a molecular weight of 485.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide
PubChem CID22537193
Molecular FormulaC18H12Cl2F2N6O4
Molecular Weight485.23 g/mol
Exact Mass484.03
IUPAC Name2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide
SMILESO=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C18H12Cl2F2N6O4/c19-9-1-4-14(11(20)5-9)32-7-15(29)26-27-18-16(28(30)31)17(23-8-24-18)25-13-3-2-10(21)6-12(13)22/h1-6,8H,7H2,(H,26,29)(H2,23,24,25,27)
InChIKeyGKSZTMYVPIBWPR-UHFFFAOYSA-N
XLogP4.24
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.23
LogP ≤ 54.24
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

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
4-N-(2,5-dichlorophenyl)-6-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530862
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23485345
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
4-chloro-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536285
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626
N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146758
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide (CID 22537193) is 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide is O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Nc2ccc(F)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
The InChIKey is GKSZTMYVPIBWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2N6O4/c19-9-1-4-14(11(20)5-9)32-7-15(29)26-27-18-16(28(30)31)17(23-8-24-18)25-13-3-2-10(21)6-12(13)22/h1-6,8H,7H2,(H,26,29)(H2,23,24,25,27).
What are the key properties of 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide has a molecular weight of 485.23 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 22537193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).