N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C20H20Cl2N6O3 — CID 19149232

IUPACN'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)cc1
InChIInChI=1S/C20H20Cl2N6O3/c1-2-30-14-6-4-13(5-7-14)26-19-18(23)20(25-11-24-19)28-27-17(29)10-31-16-8-3-12(21)9-15(16)22/h3-9,11H,2,10,23H2,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyCHWSJEKHLTUMJS-UHFFFAOYSA-N
MW463.33 g/mol
LogP4.03
Rot. Bonds9

About N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 19149232) has the molecular formula C20H20Cl2N6O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
PubChem CID19149232
Molecular FormulaC20H20Cl2N6O3
Molecular Weight463.33 g/mol
Exact Mass462.10
IUPAC NameN'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)cc1
InChIInChI=1S/C20H20Cl2N6O3/c1-2-30-14-6-4-13(5-7-14)26-19-18(23)20(25-11-24-19)28-27-17(29)10-31-16-8-3-12(21)9-15(16)22/h3-9,11H,2,10,23H2,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyCHWSJEKHLTUMJS-UHFFFAOYSA-N
XLogP4.03
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146758
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19135292
N'-[5-amino-6-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19152376
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19146509
N'-[5-amino-6-(diethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136818
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19134901
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22532988
N'-[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19147244
N'-[5-amino-6-(benzylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19136254
2-(2,4-dichlorophenoxy)-N'-(6-ethoxy-5-nitropyrimidin-4-yl)acetohydrazide
CID 22537163
N'-(5-amino-6-naphthalen-2-yloxypyrimidin-4-yl)-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22543732

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The IUPAC name of N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 19149232) is N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is CCOc1ccc(Nc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)cc1.
What is the InChIKey of N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
The InChIKey is CHWSJEKHLTUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O3/c1-2-30-14-6-4-13(5-7-14)26-19-18(23)20(25-11-24-19)28-27-17(29)10-31-16-8-3-12(21)9-15(16)22/h3-9,11H,2,10,23H2,1H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?
N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 463.33 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 19149232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).