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

C13H17F3N4O2 — CID 2987674

IUPACethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-3-22-12(21)20-6-4-19(5-7-20)11-17-9(2)8-10(18-11)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyYDQVMQZWOQRADZ-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.08
Rot. Bonds2

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

ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 2987674) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID2987674
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nameethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-3-22-12(21)20-6-4-19(5-7-20)11-17-9(2)8-10(18-11)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyYDQVMQZWOQRADZ-UHFFFAOYSA-N
XLogP2.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 2987674) is ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is YDQVMQZWOQRADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-3-22-12(21)20-6-4-19(5-7-20)11-17-9(2)8-10(18-11)13(14,15)16/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2987674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).