ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate

C13H16ClF3N4O2 — CID 175435519

IUPACethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C13H16ClF3N4O2/c1-2-23-11(22)8-20-3-5-21(6-4-20)10-7-9(13(15,16)17)18-12(14)19-10/h7H,2-6,8H2,1H3
InChIKeyZXKWJUBHGBPEKW-UHFFFAOYSA-N
MW352.74 g/mol
LogP1.83
Rot. Bonds4

About ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate

ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 175435519) has the molecular formula C13H16ClF3N4O2 and a molecular weight of 352.74 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
PubChem CID175435519
Molecular FormulaC13H16ClF3N4O2
Molecular Weight352.74 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1
InChIInChI=1S/C13H16ClF3N4O2/c1-2-23-11(22)8-20-3-5-21(6-4-20)10-7-9(13(15,16)17)18-12(14)19-10/h7H,2-6,8H2,1H3
InChIKeyZXKWJUBHGBPEKW-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate (CID 175435519) is ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc(C(F)(F)F)nc(Cl)n2)CC1.
What is the InChIKey of ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The InChIKey is ZXKWJUBHGBPEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4O2/c1-2-23-11(22)8-20-3-5-21(6-4-20)10-7-9(13(15,16)17)18-12(14)19-10/h7H,2-6,8H2,1H3.
What are the key properties of ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 352.74 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 175435519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).