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

C16H17F3N4O2S — CID 2990464

IUPACethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H17F3N4O2S/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
InChIKeyVJKGGIWBRBGGFB-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.50
Rot. Bonds3

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

ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 2990464) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID2990464
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Nameethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H17F3N4O2S/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
InChIKeyVJKGGIWBRBGGFB-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Methylpiperazin-1-yl)-4,6-dithiophen-2-ylpyrimidine
CID 452522
4-[4-(2-Thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 756560
Ethyl 4-(2-thiophen-2-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 2575865
2-(4-Methylpiperazin-1-yl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 2985000
Ethyl 2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yloxy]acetate
CID 822162
2-(Piperidin-1-yl)-4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidine
CID 756561
Methyl 2-((4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetate
CID 777573
1-Morpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152392
N-methyl-N-phenyl-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152396
1-Thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152447
N-[3-(morpholin-4-yl)propyl]-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 2980686
N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3145746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 2990464) is ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is VJKGGIWBRBGGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/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-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2990464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).