methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate

C13H13ClFN3O2 — CID 103546244

IUPACmethyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1-c1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3O2/c1-3-9-17-10(13(19)20-2)12(16)18(9)11-7(14)5-4-6-8(11)15/h4-6H,3,16H2,1-2H3
InChIKeyPDQXOJFAARBXAZ-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.60
Rot. Bonds3

About methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate

methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate (PubChem CID 103546244) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate
PubChem CID103546244
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Namemethyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)OC)c(N)n1-c1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3O2/c1-3-9-17-10(13(19)20-2)12(16)18(9)11-7(14)5-4-6-8(11)15/h4-6H,3,16H2,1-2H3
InChIKeyPDQXOJFAARBXAZ-UHFFFAOYSA-N
XLogP2.60
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-1-(3-chloro-2-pyridinyl)-2-ethylimidazole-4-carboxylate
CID 103546323
methyl 5-amino-1-(2,4-dichlorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544472
methyl 5-amino-2-ethyl-1-(3,4,5-trifluorophenyl)imidazole-4-carboxylate
CID 103545375
methyl 5-amino-2-ethyl-1-(6-methyl-2-pyridinyl)imidazole-4-carboxylate
CID 103544227
methyl 5-amino-1-(2,6-dimethyl-3-pyridinyl)-2-ethylimidazole-4-carboxylate
CID 103545777
methyl 5-amino-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544272
methyl 5-amino-1-(4-bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103545657
methyl 5-amino-1-(4-bromo-2,6-dimethylphenyl)-2-ethylimidazole-4-carboxylate
CID 103545667
methyl 5-amino-1-(3-ethoxyphenyl)-2-ethylimidazole-4-carboxylate
CID 103545034
methyl 5-amino-1-(2-bromophenyl)-2-ethylimidazole-4-carboxylate
CID 103544311
methyl 5-amino-1-(5-bromo-2,4-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103546310
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809243

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate (CID 103546244) is methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate is CCc1nc(C(=O)OC)c(N)n1-c1c(F)cccc1Cl.
What is the InChIKey of methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate?
The InChIKey is PDQXOJFAARBXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-3-9-17-10(13(19)20-2)12(16)18(9)11-7(14)5-4-6-8(11)15/h4-6H,3,16H2,1-2H3.
What are the key properties of methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate?
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate has a molecular weight of 297.72 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-chloro-6-fluorophenyl)-2-ethylimidazole-4-carboxylate is sourced from PubChem (CID 103546244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).