ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate

C21H19N5O2S — CID 57039672

IUPACethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(-n3ccnc3)nc(NC)c2-c2cccs2)cc1
InChIInChI=1S/C21H19N5O2S/c1-3-28-20(27)15-8-6-14(7-9-15)18-17(16-5-4-12-29-16)19(22-2)25-21(24-18)26-11-10-23-13-26/h4-13H,3H2,1-2H3,(H,22,24,25)
InChIKeyXUVQJSVONJKPQP-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.28
Rot. Bonds6

About ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate

ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate (PubChem CID 57039672) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate
PubChem CID57039672
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Nameethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(-n3ccnc3)nc(NC)c2-c2cccs2)cc1
InChIInChI=1S/C21H19N5O2S/c1-3-28-20(27)15-8-6-14(7-9-15)18-17(16-5-4-12-29-16)19(22-2)25-21(24-18)26-11-10-23-13-26/h4-13H,3H2,1-2H3,(H,22,24,25)
InChIKeyXUVQJSVONJKPQP-UHFFFAOYSA-N
XLogP4.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate (CID 57039672) is ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate is CCOC(=O)c1ccc(-c2nc(-n3ccnc3)nc(NC)c2-c2cccs2)cc1.
What is the InChIKey of ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate?
The InChIKey is XUVQJSVONJKPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-3-28-20(27)15-8-6-14(7-9-15)18-17(16-5-4-12-29-16)19(22-2)25-21(24-18)26-11-10-23-13-26/h4-13H,3H2,1-2H3,(H,22,24,25).
What are the key properties of ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate?
ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-imidazol-1-yl-6-(methylamino)-5-thiophen-2-ylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 57039672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).