2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide

C20H18Cl2N6O4 — CID 23479509

IUPAC2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide
SMILESCc1cc(C)cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H18Cl2N6O4/c1-11-5-12(2)7-14(6-11)25-19-18(28(30)31)20(24-10-23-19)27-26-17(29)9-32-16-4-3-13(21)8-15(16)22/h3-8,10H,9H2,1-2H3,(H,26,29)(H2,23,24,25,27)
InChIKeyPKPJKDUAMGYZJR-UHFFFAOYSA-N
MW477.31 g/mol
LogP4.57
Rot. Bonds8

About 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide

2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide (PubChem CID 23479509) has the molecular formula C20H18Cl2N6O4 and a molecular weight of 477.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide
PubChem CID23479509
Molecular FormulaC20H18Cl2N6O4
Molecular Weight477.31 g/mol
Exact Mass476.08
IUPAC Name2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide
SMILESCc1cc(C)cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C20H18Cl2N6O4/c1-11-5-12(2)7-14(6-11)25-19-18(28(30)31)20(24-10-23-19)27-26-17(29)9-32-16-4-3-13(21)8-15(16)22/h3-8,10H,9H2,1-2H3,(H,26,29)(H2,23,24,25,27)
InChIKeyPKPJKDUAMGYZJR-UHFFFAOYSA-N
XLogP4.57
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.57
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
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23485345
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-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-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22536551
N'-[6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536623
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide (CID 23479509) is 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide is Cc1cc(C)cc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
The InChIKey is PKPJKDUAMGYZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O4/c1-11-5-12(2)7-14(6-11)25-19-18(28(30)31)20(24-10-23-19)27-26-17(29)9-32-16-4-3-13(21)8-15(16)22/h3-8,10H,9H2,1-2H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of 2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide?
2-(2,4-dichlorophenoxy)-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide has a molecular weight of 477.31 g/mol, XLogP of 4.57, 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-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]acetohydrazide is sourced from PubChem (CID 23479509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).