4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one

C19H26F3N7O2 — CID 168954041

IUPAC4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H26F3N7O2/c1-13-2-5-29(13)18-24-14(19(20,21)22)10-15(25-18)27-8-9-28(17(31)11-27)12-16(30)26-6-3-23-4-7-26/h10,13,23H,2-9,11-12H2,1H3/t13-/m0/s1
InChIKeyGOZZZNXHYVSVBH-ZDUSSCGKSA-N
MW441.46 g/mol
LogP0.17
Rot. Bonds4

About 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one

4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one (PubChem CID 168954041) has the molecular formula C19H26F3N7O2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
PubChem CID168954041
Molecular FormulaC19H26F3N7O2
Molecular Weight441.46 g/mol
Exact Mass441.21
IUPAC Name4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H26F3N7O2/c1-13-2-5-29(13)18-24-14(19(20,21)22)10-15(25-18)27-8-9-28(17(31)11-27)12-16(30)26-6-3-23-4-7-26/h10,13,23H,2-9,11-12H2,1H3/t13-/m0/s1
InChIKeyGOZZZNXHYVSVBH-ZDUSSCGKSA-N
XLogP0.17
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
The IUPAC name of 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one (CID 168954041) is 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one.
What is the SMILES notation for 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
The canonical SMILES for 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one is C[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
The InChIKey is GOZZZNXHYVSVBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26F3N7O2/c1-13-2-5-29(13)18-24-14(19(20,21)22)10-15(25-18)27-8-9-28(17(31)11-27)12-16(30)26-6-3-23-4-7-26/h10,13,23H,2-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one has a molecular weight of 441.46 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one is sourced from PubChem (CID 168954041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).