2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane

C14H18FN3O — CID 69490919

IUPAC2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane
SMILESCC#CCOc1ncnc(C2CCCCCN2)c1F
InChIInChI=1S/C14H18FN3O/c1-2-3-9-19-14-12(15)13(17-10-18-14)11-7-5-4-6-8-16-11/h10-11,16H,4-9H2,1H3
InChIKeyWQJCJKXWKBUEJC-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.22
Rot. Bonds3

About 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane

2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane (PubChem CID 69490919) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane.

Molecular Properties

Compound Name2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane
PubChem CID69490919
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane
SMILESCC#CCOc1ncnc(C2CCCCCN2)c1F
InChIInChI=1S/C14H18FN3O/c1-2-3-9-19-14-12(15)13(17-10-18-14)11-7-5-4-6-8-16-11/h10-11,16H,4-9H2,1H3
InChIKeyWQJCJKXWKBUEJC-UHFFFAOYSA-N
XLogP2.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-methyl-6-pyrrolidin-2-ylpyrimidine
CID 82656761
3,5-difluoro-2-[(2R)-piperidin-2-yl]pyridine
CID 130748594
2-(3-methyl-2-pyridinyl)azepane
CID 81148387
4-methoxy-6-piperidin-2-ylpyrimidine
CID 82656666
2-fluoro-5-[(2S)-piperidin-2-yl]pyridine
CID 55277900
2-fluoro-3-methyl-5-[(2S)-piperidin-2-yl]pyridine
CID 55276215
2-(1H-1,2,4-triazol-5-yl)piperidine
CID 61361223
2-(2,3-difluoro-4-methylphenyl)piperidine
CID 84678474
2-(5-tert-butyl-1H-imidazol-2-yl)azepane
CID 64570176
(2R)-2-(2-ethyl-1,2,4-triazol-3-yl)piperidine
CID 94552945
4-fluoro-1,5-dimethyl-3-pyrrolidin-2-ylpyrazole
CID 89231145
(2R)-2-(2,6-difluoro-3-methylphenyl)piperidine
CID 131271517

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane?
The IUPAC name of 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane (CID 69490919) is 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane.
What is the SMILES notation for 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane?
The canonical SMILES for 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane is CC#CCOc1ncnc(C2CCCCCN2)c1F.
What is the InChIKey of 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane?
The InChIKey is WQJCJKXWKBUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-2-3-9-19-14-12(15)13(17-10-18-14)11-7-5-4-6-8-16-11/h10-11,16H,4-9H2,1H3.
What are the key properties of 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane?
2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane has a molecular weight of 263.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-2-ynoxy-5-fluoropyrimidin-4-yl)azepane is sourced from PubChem (CID 69490919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).