ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate

C17H14ClFN4O2 — CID 68950677

IUPACethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(F)ccc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-2-25-16(24)11-8-14(13-5-6-21-17(20)23-13)22-15(11)10-7-9(19)3-4-12(10)18/h3-8,22H,2H2,1H3,(H2,20,21,23)
InChIKeyILYOATLVACGQGN-UHFFFAOYSA-N
MW360.78 g/mol
LogP3.69
Rot. Bonds4

About ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate

ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 68950677) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID68950677
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Nameethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(F)ccc1Cl
InChIInChI=1S/C17H14ClFN4O2/c1-2-25-16(24)11-8-14(13-5-6-21-17(20)23-13)22-15(11)10-7-9(19)3-4-12(10)18/h3-8,22H,2H2,1H3,(H2,20,21,23)
InChIKeyILYOATLVACGQGN-UHFFFAOYSA-N
XLogP3.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate (CID 68950677) is ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(F)ccc1Cl.
What is the InChIKey of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ILYOATLVACGQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-2-25-16(24)11-8-14(13-5-6-21-17(20)23-13)22-15(11)10-7-9(19)3-4-12(10)18/h3-8,22H,2H2,1H3,(H2,20,21,23).
What are the key properties of ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 360.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-fluorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 68950677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).