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

C13H17F3N4O3 — CID 136741425

IUPACethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H17F3N4O3/c1-2-23-11(22)8-19-3-5-20(6-4-19)12-17-9(13(14,15)16)7-10(21)18-12/h7H,2-6,8H2,1H3,(H,17,18,21)
InChIKeyQMMRMQKJCPPCTD-UHFFFAOYSA-N
MW334.30 g/mol
LogP0.47
Rot. Bonds4

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

ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate (PubChem CID 136741425) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate
PubChem CID136741425
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Nameethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C13H17F3N4O3/c1-2-23-11(22)8-19-3-5-20(6-4-19)12-17-9(13(14,15)16)7-10(21)18-12/h7H,2-6,8H2,1H3,(H,17,18,21)
InChIKeyQMMRMQKJCPPCTD-UHFFFAOYSA-N
XLogP0.47
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate (CID 136741425) is ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate?
The InChIKey is QMMRMQKJCPPCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-2-23-11(22)8-19-3-5-20(6-4-19)12-17-9(13(14,15)16)7-10(21)18-12/h7H,2-6,8H2,1H3,(H,17,18,21).
What are the key properties of ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate has a molecular weight of 334.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 136741425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).