tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate

C18H26F3N5O2 — CID 168954119

IUPACtert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N5O2/c1-12-5-6-26(12)15-22-13(18(19,20)21)11-14(23-15)24-7-9-25(10-8-24)16(27)28-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyOGIYLQNOCYBSRC-LBPRGKRZSA-N
MW401.43 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 168954119) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID168954119
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N5O2/c1-12-5-6-26(12)15-22-13(18(19,20)21)11-14(23-15)24-7-9-25(10-8-24)16(27)28-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyOGIYLQNOCYBSRC-LBPRGKRZSA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 168954119) is tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OGIYLQNOCYBSRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-12-5-6-26(12)15-22-13(18(19,20)21)11-14(23-15)24-7-9-25(10-8-24)16(27)28-17(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168954119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).