2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine

C15H20FN3O — CID 141432577

IUPAC2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine
SMILESCC#CCOc1ncc(F)c(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C15H20FN3O/c1-4-5-6-20-15-17-8-13(16)14(18-15)19-9-11(2)7-12(3)10-19/h8,11-12H,6-7,9-10H2,1-3H3
InChIKeyTZGCQTPEGYICEZ-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.50
Rot. Bonds3

About 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine

2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine (PubChem CID 141432577) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine
PubChem CID141432577
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine
SMILESCC#CCOc1ncc(F)c(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C15H20FN3O/c1-4-5-6-20-15-17-8-13(16)14(18-15)19-9-11(2)7-12(3)10-19/h8,11-12H,6-7,9-10H2,1-3H3
InChIKeyTZGCQTPEGYICEZ-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine?
The IUPAC name of 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine (CID 141432577) is 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine.
What is the SMILES notation for 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine?
The canonical SMILES for 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine is CC#CCOc1ncc(F)c(N2CC(C)CC(C)C2)n1.
What is the InChIKey of 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine?
The InChIKey is TZGCQTPEGYICEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-4-5-6-20-15-17-8-13(16)14(18-15)19-9-11(2)7-12(3)10-19/h8,11-12H,6-7,9-10H2,1-3H3.
What are the key properties of 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine?
2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine has a molecular weight of 277.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-4-(3,5-dimethylpiperidin-1-yl)-5-fluoropyrimidine is sourced from PubChem (CID 141432577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).