2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide

C17H18BrN5O3 — CID 55721921

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)NCCNc1ncccn1
InChIInChI=1S/C17H18BrN5O3/c1-2-25-14-9-12(10-19)8-13(18)16(14)26-11-15(24)20-6-7-23-17-21-4-3-5-22-17/h3-5,8-9H,2,6-7,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyKHBAUQZZTQPCME-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.12
Rot. Bonds9

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide (PubChem CID 55721921) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
PubChem CID55721921
Molecular FormulaC17H18BrN5O3
Molecular Weight420.27 g/mol
Exact Mass419.06
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)NCCNc1ncccn1
InChIInChI=1S/C17H18BrN5O3/c1-2-25-14-9-12(10-19)8-13(18)16(14)26-11-15(24)20-6-7-23-17-21-4-3-5-22-17/h3-5,8-9H,2,6-7,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyKHBAUQZZTQPCME-UHFFFAOYSA-N
XLogP2.12
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38404664
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2-methyl-3-pyrazol-1-ylpropyl)acetamide
CID 55844843
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78870008
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-hydroxy-4-methylcyclohexyl)acetamide
CID 75534322
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7706808
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 55670589

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide (CID 55721921) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)NCCNc1ncccn1.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
The InChIKey is KHBAUQZZTQPCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-2-25-14-9-12(10-19)8-13(18)16(14)26-11-15(24)20-6-7-23-17-21-4-3-5-22-17/h3-5,8-9H,2,6-7,11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide has a molecular weight of 420.27 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 55721921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).