5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine

C13H16FN3O — CID 59661967

IUPAC5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine
SMILESCCC#CCOc1ncnc(N2CCCC2)c1F
InChIInChI=1S/C13H16FN3O/c1-2-3-6-9-18-13-11(14)12(15-10-16-13)17-7-4-5-8-17/h10H,2,4-5,7-9H2,1H3
InChIKeyYGXBOMPROLCNSH-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.01
Rot. Bonds3

About 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine

5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine (PubChem CID 59661967) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine
PubChem CID59661967
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine
SMILESCCC#CCOc1ncnc(N2CCCC2)c1F
InChIInChI=1S/C13H16FN3O/c1-2-3-6-9-18-13-11(14)12(15-10-16-13)17-7-4-5-8-17/h10H,2,4-5,7-9H2,1H3
InChIKeyYGXBOMPROLCNSH-UHFFFAOYSA-N
XLogP2.01
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.01
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 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine (CID 59661967) is 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine is CCC#CCOc1ncnc(N2CCCC2)c1F.
What is the InChIKey of 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is YGXBOMPROLCNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-3-6-9-18-13-11(14)12(15-10-16-13)17-7-4-5-8-17/h10H,2,4-5,7-9H2,1H3.
What are the key properties of 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine?
5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 249.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-pent-2-ynoxy-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 59661967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).