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

C12H14FN3O — CID 11630037

IUPAC4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine
SMILESCC#CCOc1ncnc(N2CCCC2)c1F
InChIInChI=1S/C12H14FN3O/c1-2-3-8-17-12-10(13)11(14-9-15-12)16-6-4-5-7-16/h9H,4-8H2,1H3
InChIKeyBRMHHLXZCNMIMP-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.62
Rot. Bonds3

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

4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine (PubChem CID 11630037) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine
PubChem CID11630037
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine
SMILESCC#CCOc1ncnc(N2CCCC2)c1F
InChIInChI=1S/C12H14FN3O/c1-2-3-8-17-12-10(13)11(14-9-15-12)16-6-4-5-7-16/h9H,4-8H2,1H3
InChIKeyBRMHHLXZCNMIMP-UHFFFAOYSA-N
XLogP1.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane
CID 69490919
4-methoxy-5-methyl-6-pyrrolidin-1-ylpyrimidine
CID 130557587
4-but-2-ynoxy-5,6-dichloropyrimidine
CID 22599751
4-but-2-ynoxy-6-(3,3-dimethylpyrrolidin-1-yl)-5-fluoropyrimidine;[cyano-(3-phenoxyphenyl)methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11700046
4-but-2-ynoxy-6-(4-methylpiperidin-1-yl)pyrimidine
CID 58701797
4-(azepan-1-yl)-6-(3,5-dimethylphenoxy)pyrimidin-5-amine
CID 22540689
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
5-fluoro-4-(3-methylcyclohexyl)-6-pent-2-ynoxypyrimidine
CID 86001387
5-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 139028556
methyl 2-[4,6-di(piperidin-1-yl)pyrimidin-5-yl]acetate
CID 75443190
5-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 80767389
4-(4-methylphenoxy)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137368

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine (CID 11630037) is 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine is CC#CCOc1ncnc(N2CCCC2)c1F.
What is the InChIKey of 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is BRMHHLXZCNMIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-3-8-17-12-10(13)11(14-9-15-12)16-6-4-5-7-16/h9H,4-8H2,1H3.
What are the key properties of 4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine?
4-but-2-ynoxy-5-fluoro-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 235.26 g/mol, XLogP of 1.62, 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-5-fluoro-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 11630037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).