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

C19H15Cl3N6O4 — CID 23485345

IUPACN'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H15Cl3N6O4/c1-10-2-4-12(7-13(10)21)25-18-17(28(30)31)19(24-9-23-18)27-26-16(29)8-32-15-5-3-11(20)6-14(15)22/h2-7,9H,8H2,1H3,(H,26,29)(H2,23,24,25,27)
InChIKeyIYQYAXMYYVAWOC-UHFFFAOYSA-N
MW497.73 g/mol
LogP4.92
Rot. Bonds8

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

N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 23485345) has the molecular formula C19H15Cl3N6O4 and a molecular weight of 497.73 g/mol. Its IUPAC name is N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID23485345
Molecular FormulaC19H15Cl3N6O4
Molecular Weight497.73 g/mol
Exact Mass496.02
IUPAC NameN'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H15Cl3N6O4/c1-10-2-4-12(7-13(10)21)25-18-17(28(30)31)19(24-9-23-18)27-26-16(29)8-32-15-5-3-11(20)6-14(15)22/h2-7,9H,8H2,1H3,(H,26,29)(H2,23,24,25,27)
InChIKeyIYQYAXMYYVAWOC-UHFFFAOYSA-N
XLogP4.92
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.73
LogP ≤ 54.92
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'}

Analyze N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide with MolForge

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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
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
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
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
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
2-(2,4-dichlorophenoxy)-N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)acetohydrazide
CID 23489626
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 23485345) is N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is Cc1ccc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is IYQYAXMYYVAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N6O4/c1-10-2-4-12(7-13(10)21)25-18-17(28(30)31)19(24-9-23-18)27-26-16(29)8-32-15-5-3-11(20)6-14(15)22/h2-7,9H,8H2,1H3,(H,26,29)(H2,23,24,25,27).
What are the key properties of N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 497.73 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 23485345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).