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

C12H15F3N4O2 — CID 155980463

IUPACethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-2-21-11(20)19-7-5-18(6-8-19)10-16-4-3-9(17-10)12(13,14)15/h3-4H,2,5-8H2,1H3
InChIKeyNUGXOTQYDBCGTR-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.77
Rot. Bonds2

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

ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 155980463) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID155980463
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Nameethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-2-21-11(20)19-7-5-18(6-8-19)10-16-4-3-9(17-10)12(13,14)15/h3-4H,2,5-8H2,1H3
InChIKeyNUGXOTQYDBCGTR-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 56826568
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
CID 54568628
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
2-(4-ethoxypiperidin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 133271291
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 155980463) is ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is NUGXOTQYDBCGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-2-21-11(20)19-7-5-18(6-8-19)10-16-4-3-9(17-10)12(13,14)15/h3-4H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 304.27 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155980463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).