2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine

C17H20BrFN4O — CID 142418594

IUPAC2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3cnc(Br)c(F)c3)CC2)nc1
InChIInChI=1S/C17H20BrFN4O/c1-2-12-8-21-17(22-9-12)23-5-3-13(4-6-23)11-24-14-7-15(19)16(18)20-10-14/h7-10,13H,2-6,11H2,1H3
InChIKeyVGSINXIYCIOCTE-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.63
Rot. Bonds5

About 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 142418594) has the molecular formula C17H20BrFN4O and a molecular weight of 395.28 g/mol. Its IUPAC name is 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID142418594
Molecular FormulaC17H20BrFN4O
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3cnc(Br)c(F)c3)CC2)nc1
InChIInChI=1S/C17H20BrFN4O/c1-2-12-8-21-17(22-9-12)23-5-3-13(4-6-23)11-24-14-7-15(19)16(18)20-10-14/h7-10,13H,2-6,11H2,1H3
InChIKeyVGSINXIYCIOCTE-UHFFFAOYSA-N
XLogP3.63
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine (CID 142418594) is 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3cnc(Br)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is VGSINXIYCIOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O/c1-2-12-8-21-17(22-9-12)23-5-3-13(4-6-23)11-24-14-7-15(19)16(18)20-10-14/h7-10,13H,2-6,11H2,1H3.
What are the key properties of 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 395.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-5-fluoro-3-pyridinyl)oxymethyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 142418594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).