4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine

C15H20FN3O — CID 67113269

IUPAC4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine
SMILESCC#CCOC1C[C@@H](C)N(c2ncncc2F)[C@@H](C)C1
InChIInChI=1S/C15H20FN3O/c1-4-5-6-20-13-7-11(2)19(12(3)8-13)15-14(16)9-17-10-18-15/h9-13H,6-8H2,1-3H3/t11-,12+,13?
InChIKeyFWWMLIHJYGPGTI-FUNVUKJBSA-N
MW277.34 g/mol
LogP2.40
Rot. Bonds3

About 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine

4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine (PubChem CID 67113269) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine
PubChem CID67113269
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine
SMILESCC#CCOC1C[C@@H](C)N(c2ncncc2F)[C@@H](C)C1
InChIInChI=1S/C15H20FN3O/c1-4-5-6-20-13-7-11(2)19(12(3)8-13)15-14(16)9-17-10-18-15/h9-13H,6-8H2,1-3H3/t11-,12+,13?
InChIKeyFWWMLIHJYGPGTI-FUNVUKJBSA-N
XLogP2.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine (CID 67113269) is 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine is CC#CCOC1C[C@@H](C)N(c2ncncc2F)[C@@H](C)C1.
What is the InChIKey of 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine?
The InChIKey is FWWMLIHJYGPGTI-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-4-5-6-20-13-7-11(2)19(12(3)8-13)15-14(16)9-17-10-18-15/h9-13H,6-8H2,1-3H3/t11-,12+,13?.
What are the key properties of 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine?
4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine has a molecular weight of 277.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-4-but-2-ynoxy-2,6-dimethylpiperidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 67113269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).