ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate

C13H14F3N5O2 — CID 126820975

IUPACethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCNc2cc(C(F)(F)F)ncn2)cn1
InChIInChI=1S/C13H14F3N5O2/c1-2-23-12(22)9-6-21(8-20-9)4-3-17-11-5-10(13(14,15)16)18-7-19-11/h5-8H,2-4H2,1H3,(H,17,18,19)
InChIKeyLHTSMTQMPXTFFD-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.98
Rot. Bonds6

About ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate

ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate (PubChem CID 126820975) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate
PubChem CID126820975
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Nameethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCNc2cc(C(F)(F)F)ncn2)cn1
InChIInChI=1S/C13H14F3N5O2/c1-2-23-12(22)9-6-21(8-20-9)4-3-17-11-5-10(13(14,15)16)18-7-19-11/h5-8H,2-4H2,1H3,(H,17,18,19)
InChIKeyLHTSMTQMPXTFFD-UHFFFAOYSA-N
XLogP1.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate (CID 126820975) is ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CCNc2cc(C(F)(F)F)ncn2)cn1.
What is the InChIKey of ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate?
The InChIKey is LHTSMTQMPXTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-2-23-12(22)9-6-21(8-20-9)4-3-17-11-5-10(13(14,15)16)18-7-19-11/h5-8H,2-4H2,1H3,(H,17,18,19).
What are the key properties of ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate?
ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate has a molecular weight of 329.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 126820975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).