ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

C18H19F3N4O2 — CID 2984850

IUPACethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-2-27-17(26)25-10-8-24(9-11-25)16-22-14(13-6-4-3-5-7-13)12-15(23-16)18(19,20)21/h3-7,12H,2,8-11H2,1H3
InChIKeyAQWFNARQEPVVBM-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.44
Rot. Bonds3

About ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 2984850) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID2984850
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Nameethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H19F3N4O2/c1-2-27-17(26)25-10-8-24(9-11-25)16-22-14(13-6-4-3-5-7-13)12-15(23-16)18(19,20)21/h3-7,12H,2,8-11H2,1H3
InChIKeyAQWFNARQEPVVBM-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 2984850) is ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is AQWFNARQEPVVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-2-27-17(26)25-10-8-24(9-11-25)16-22-14(13-6-4-3-5-7-13)12-15(23-16)18(19,20)21/h3-7,12H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2984850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).