ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C12H15F3N4O2 — CID 19023482

IUPACethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-2-21-11(20)19-5-3-18(4-6-19)10-16-7-9(8-17-10)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyJMEIOMLTTUAZKY-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.77
Rot. Bonds2

About ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 19023482) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID19023482
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Nameethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-2-21-11(20)19-5-3-18(4-6-19)10-16-7-9(8-17-10)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyJMEIOMLTTUAZKY-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 19023482) is ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is JMEIOMLTTUAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-2-21-11(20)19-5-3-18(4-6-19)10-16-7-9(8-17-10)12(13,14)15/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 304.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 19023482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).