ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate

C13H12Cl2FN3O2 — CID 83079131

IUPACethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2c(Cl)cc(F)cc2Cl)c1N
InChIInChI=1S/C13H12Cl2FN3O2/c1-3-21-13(20)10-12(17)19(6(2)18-10)11-8(14)4-7(16)5-9(11)15/h4-5H,3,17H2,1-2H3
InChIKeyPOLUEVILBNTHTK-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.39
Rot. Bonds3

About ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate

ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate (PubChem CID 83079131) has the molecular formula C13H12Cl2FN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate
PubChem CID83079131
Molecular FormulaC13H12Cl2FN3O2
Molecular Weight332.16 g/mol
Exact Mass331.03
IUPAC Nameethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2c(Cl)cc(F)cc2Cl)c1N
InChIInChI=1S/C13H12Cl2FN3O2/c1-3-21-13(20)10-12(17)19(6(2)18-10)11-8(14)4-7(16)5-9(11)15/h4-5H,3,17H2,1-2H3
InChIKeyPOLUEVILBNTHTK-UHFFFAOYSA-N
XLogP3.39
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-1-(2-chloro-6-methylphenyl)-2-methylimidazole-4-carboxylate
CID 66251247
ethyl 5-amino-1-(2-bromo-5-fluorophenyl)-2-methylimidazole-4-carboxylate
CID 107630303
ethyl 5-amino-2-methyl-1-(1,2-oxazol-4-yl)imidazole-4-carboxylate
CID 62913975
ethyl 5-amino-1-(2-chloro-5-fluorophenyl)imidazole-4-carboxylate
CID 107531101
methyl 5-amino-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544272
ethyl 5-amino-1-[4-(cyanomethyl)phenyl]-2-methylimidazole-4-carboxylate
CID 62302708
ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 123850152
methyl 5-amino-1-(4-fluoro-2-methylphenyl)-2-methylimidazole-4-carboxylate
CID 103544266
methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
CID 107335574
ethyl 5-amino-1-(3,5-dichloro-4-fluorophenyl)imidazole-4-carboxylate
CID 107577886
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103546244
ethyl 5-amino-1-(3-ethylpentan-3-yl)-2-methylimidazole-4-carboxylate
CID 65038959

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate (CID 83079131) is ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate is CCOC(=O)c1nc(C)n(-c2c(Cl)cc(F)cc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate?
The InChIKey is POLUEVILBNTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O2/c1-3-21-13(20)10-12(17)19(6(2)18-10)11-8(14)4-7(16)5-9(11)15/h4-5H,3,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate?
ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate has a molecular weight of 332.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2,6-dichloro-4-fluorophenyl)-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 83079131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).