4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine

C15H20FN3O2 — CID 174724614

IUPAC4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine
SMILESCC#CCc1ncnc(N2CC(OC)CC(OC)C2)c1F
InChIInChI=1S/C15H20FN3O2/c1-4-5-6-13-14(16)15(18-10-17-13)19-8-11(20-2)7-12(9-19)21-3/h10-12H,6-9H2,1-3H3
InChIKeyFXUCEJFJIAWYIE-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.42
Rot. Bonds4

About 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine

4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine (PubChem CID 174724614) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine
PubChem CID174724614
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine
SMILESCC#CCc1ncnc(N2CC(OC)CC(OC)C2)c1F
InChIInChI=1S/C15H20FN3O2/c1-4-5-6-13-14(16)15(18-10-17-13)19-8-11(20-2)7-12(9-19)21-3/h10-12H,6-9H2,1-3H3
InChIKeyFXUCEJFJIAWYIE-UHFFFAOYSA-N
XLogP1.42
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine?
The IUPAC name of 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine (CID 174724614) is 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine.
What is the SMILES notation for 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine?
The canonical SMILES for 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine is CC#CCc1ncnc(N2CC(OC)CC(OC)C2)c1F.
What is the InChIKey of 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine?
The InChIKey is FXUCEJFJIAWYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-4-5-6-13-14(16)15(18-10-17-13)19-8-11(20-2)7-12(9-19)21-3/h10-12H,6-9H2,1-3H3.
What are the key properties of 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine?
4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine has a molecular weight of 293.34 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-6-(3,5-dimethoxypiperidin-1-yl)-5-fluoropyrimidine is sourced from PubChem (CID 174724614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).