2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine

C16H25ClFN3O — CID 90017722

IUPAC2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine
SMILESCCC(F)(CC)CN1CCC(COc2cnc(Cl)nc2)CC1
InChIInChI=1S/C16H25ClFN3O/c1-3-16(18,4-2)12-21-7-5-13(6-8-21)11-22-14-9-19-15(17)20-10-14/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyQLQNZKJTDKOGFL-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.75
Rot. Bonds7

About 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine

2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine (PubChem CID 90017722) has the molecular formula C16H25ClFN3O and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine
PubChem CID90017722
Molecular FormulaC16H25ClFN3O
Molecular Weight329.85 g/mol
Exact Mass329.17
IUPAC Name2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine
SMILESCCC(F)(CC)CN1CCC(COc2cnc(Cl)nc2)CC1
InChIInChI=1S/C16H25ClFN3O/c1-3-16(18,4-2)12-21-7-5-13(6-8-21)11-22-14-9-19-15(17)20-10-14/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyQLQNZKJTDKOGFL-UHFFFAOYSA-N
XLogP3.75
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine?
The IUPAC name of 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine (CID 90017722) is 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine?
The canonical SMILES for 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine is CCC(F)(CC)CN1CCC(COc2cnc(Cl)nc2)CC1.
What is the InChIKey of 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine?
The InChIKey is QLQNZKJTDKOGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN3O/c1-3-16(18,4-2)12-21-7-5-13(6-8-21)11-22-14-9-19-15(17)20-10-14/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine?
2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine has a molecular weight of 329.85 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 90017722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).