ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate

C17H24F3N5O2 — CID 175936344

IUPACethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)CC1
InChIInChI=1S/C17H24F3N5O2/c1-3-27-15(26)11-23-6-8-24(9-7-23)14-10-13(17(18,19)20)21-16(22-14)25-5-4-12(25)2/h10,12H,3-9,11H2,1-2H3/t12-/m0/s1
InChIKeyDQRUBEGHDHPHKH-LBPRGKRZSA-N
MW387.41 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate

ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 175936344) has the molecular formula C17H24F3N5O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
PubChem CID175936344
Molecular FormulaC17H24F3N5O2
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC Nameethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)CC1
InChIInChI=1S/C17H24F3N5O2/c1-3-27-15(26)11-23-6-8-24(9-7-23)14-10-13(17(18,19)20)21-16(22-14)25-5-4-12(25)2/h10,12H,3-9,11H2,1-2H3/t12-/m0/s1
InChIKeyDQRUBEGHDHPHKH-LBPRGKRZSA-N
XLogP1.78
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

3-(2-(4-(2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)-2-oxoethyl)oxazolidin-2-one
CID 91631607
N,N-dimethyl-2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 97211279
4-Morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 83398233
4-[4-(3,3-Difluoroazetidin-1-yl)-6-methylpyrimidin-2-yl]morpholine
CID 132023369
(3R)-4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 137550446
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954030
tert-butyl 4-[2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954031
tert-butyl 4-[2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 168954066
tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 168954119
4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 169720959
4-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 169738558
2-[4-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 175435441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate (CID 175936344) is ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc(C(F)(F)F)nc(N3CC[C@@H]3C)n2)CC1.
What is the InChIKey of ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The InChIKey is DQRUBEGHDHPHKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24F3N5O2/c1-3-27-15(26)11-23-6-8-24(9-7-23)14-10-13(17(18,19)20)21-16(22-14)25-5-4-12(25)2/h10,12H,3-9,11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 387.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 175936344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).