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

C16H17F3N4O3 — CID 2990071

IUPACethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H17F3N4O3/c1-2-25-15(24)23-7-5-22(6-8-23)14-20-11(12-4-3-9-26-12)10-13(21-14)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKeyAUAFVGXISBLFSK-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.03
Rot. Bonds3

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

ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 2990071) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID2990071
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Nameethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H17F3N4O3/c1-2-25-15(24)23-7-5-22(6-8-23)14-20-11(12-4-3-9-26-12)10-13(21-14)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKeyAUAFVGXISBLFSK-UHFFFAOYSA-N
XLogP3.03
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 2990071) is ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is AUAFVGXISBLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-2-25-15(24)23-7-5-22(6-8-23)14-20-11(12-4-3-9-26-12)10-13(21-14)16(17,18)19/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 370.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2990071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).