4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine

C14H18FN3O — CID 11507222

IUPAC4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine
SMILESCC#CCOc1ncnc(N2CCC(C)(C)C2)c1F
InChIInChI=1S/C14H18FN3O/c1-4-5-8-19-13-11(15)12(16-10-17-13)18-7-6-14(2,3)9-18/h10H,6-9H2,1-3H3
InChIKeyLUWVKPRGNUUCRO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.25
Rot. Bonds3

About 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine

4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine (PubChem CID 11507222) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine
PubChem CID11507222
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine
SMILESCC#CCOc1ncnc(N2CCC(C)(C)C2)c1F
InChIInChI=1S/C14H18FN3O/c1-4-5-8-19-13-11(15)12(16-10-17-13)18-7-6-14(2,3)9-18/h10H,6-9H2,1-3H3
InChIKeyLUWVKPRGNUUCRO-UHFFFAOYSA-N
XLogP2.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.25
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-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine (CID 11507222) is 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine is CC#CCOc1ncnc(N2CCC(C)(C)C2)c1F.
What is the InChIKey of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine?
The InChIKey is LUWVKPRGNUUCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-4-5-8-19-13-11(15)12(16-10-17-13)18-7-6-14(2,3)9-18/h10H,6-9H2,1-3H3.
What are the key properties of 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine?
4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine has a molecular weight of 263.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine is sourced from PubChem (CID 11507222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).