ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate

C13H14IN3O3 — CID 59857574

IUPACethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(I)ccnc2OC)[nH]c1C
InChIInChI=1S/C13H14IN3O3/c1-4-20-13(18)10-7(2)16-11(17-10)9-8(14)5-6-15-12(9)19-3/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyXXIAKTUMKQGISP-UHFFFAOYSA-N
MW387.18 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 59857574) has the molecular formula C13H14IN3O3 and a molecular weight of 387.18 g/mol. Its IUPAC name is ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID59857574
Molecular FormulaC13H14IN3O3
Molecular Weight387.18 g/mol
Exact Mass387.01
IUPAC Nameethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(I)ccnc2OC)[nH]c1C
InChIInChI=1S/C13H14IN3O3/c1-4-20-13(18)10-7(2)16-11(17-10)9-8(14)5-6-15-12(9)19-3/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyXXIAKTUMKQGISP-UHFFFAOYSA-N
XLogP2.57
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 2-(2-chloro-4,6-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 123850152
ethyl 2-(2,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62227384
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533448
CID 177047247
CID 177047247
ethyl 2-cyano-5-methyl-1H-imidazole-4-carboxylate
CID 45120938
ethyl 4-amino-1-(4-methoxypyrimidin-2-yl)pyrazole-3-carboxylate
CID 107346852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate (CID 59857574) is ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2c(I)ccnc2OC)[nH]c1C.
What is the InChIKey of ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is XXIAKTUMKQGISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O3/c1-4-20-13(18)10-7(2)16-11(17-10)9-8(14)5-6-15-12(9)19-3/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 387.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-iodo-2-methoxy-3-pyridinyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 59857574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).