2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine

C13H20FN3O — CID 174668818

IUPAC2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine
SMILESCCCCOc1ncc(F)c(N2CCCCC2)n1
InChIInChI=1S/C13H20FN3O/c1-2-3-9-18-13-15-10-11(14)12(16-13)17-7-5-4-6-8-17/h10H,2-9H2,1H3
InChIKeyGCDMFDIYGGCYLN-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.78
Rot. Bonds5

About 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine

2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine (PubChem CID 174668818) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine
PubChem CID174668818
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine
SMILESCCCCOc1ncc(F)c(N2CCCCC2)n1
InChIInChI=1S/C13H20FN3O/c1-2-3-9-18-13-15-10-11(14)12(16-13)17-7-5-4-6-8-17/h10H,2-9H2,1H3
InChIKeyGCDMFDIYGGCYLN-UHFFFAOYSA-N
XLogP2.78
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine?
The IUPAC name of 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine (CID 174668818) is 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine.
What is the SMILES notation for 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine?
The canonical SMILES for 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine is CCCCOc1ncc(F)c(N2CCCCC2)n1.
What is the InChIKey of 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine?
The InChIKey is GCDMFDIYGGCYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-2-3-9-18-13-15-10-11(14)12(16-13)17-7-5-4-6-8-17/h10H,2-9H2,1H3.
What are the key properties of 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine?
2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine has a molecular weight of 253.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-fluoro-4-piperidin-1-ylpyrimidine is sourced from PubChem (CID 174668818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).