2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid

C15H20F3N5O2 — CID 175435441

IUPAC2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCC1CCN1c1nc(N2CCN(CC(=O)O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H20F3N5O2/c1-10-2-3-23(10)14-19-11(15(16,17)18)8-12(20-14)22-6-4-21(5-7-22)9-13(24)25/h8,10H,2-7,9H2,1H3,(H,24,25)
InChIKeyPUFOIVPXRKLTOF-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.30
Rot. Bonds4

About 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 175435441) has the molecular formula C15H20F3N5O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
PubChem CID175435441
Molecular FormulaC15H20F3N5O2
Molecular Weight359.35 g/mol
Exact Mass359.16
IUPAC Name2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCC1CCN1c1nc(N2CCN(CC(=O)O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H20F3N5O2/c1-10-2-3-23(10)14-19-11(15(16,17)18)8-12(20-14)22-6-4-21(5-7-22)9-13(24)25/h8,10H,2-7,9H2,1H3,(H,24,25)
InChIKeyPUFOIVPXRKLTOF-UHFFFAOYSA-N
XLogP1.30
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 175435441) is 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid is CC1CCN1c1nc(N2CCN(CC(=O)O)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is PUFOIVPXRKLTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O2/c1-10-2-3-23(10)14-19-11(15(16,17)18)8-12(20-14)22-6-4-21(5-7-22)9-13(24)25/h8,10H,2-7,9H2,1H3,(H,24,25).
What are the key properties of 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 359.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 175435441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).