6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine

C13H18FN3O — CID 22599790

IUPAC6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine
SMILESCC#CCOc1ncnc(NC(CC)CC)c1F
InChIInChI=1S/C13H18FN3O/c1-4-7-8-18-13-11(14)12(15-9-16-13)17-10(5-2)6-3/h9-10H,5-6,8H2,1-3H3,(H,15,16,17)
InChIKeyBRYSJAYGPROMKM-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.62
Rot. Bonds6

About 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine

6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine (PubChem CID 22599790) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine
PubChem CID22599790
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine
SMILESCC#CCOc1ncnc(NC(CC)CC)c1F
InChIInChI=1S/C13H18FN3O/c1-4-7-8-18-13-11(14)12(15-9-16-13)17-10(5-2)6-3/h9-10H,5-6,8H2,1-3H3,(H,15,16,17)
InChIKeyBRYSJAYGPROMKM-UHFFFAOYSA-N
XLogP2.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine?
The IUPAC name of 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine (CID 22599790) is 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine.
What is the SMILES notation for 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine?
The canonical SMILES for 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine is CC#CCOc1ncnc(NC(CC)CC)c1F.
What is the InChIKey of 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine?
The InChIKey is BRYSJAYGPROMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-4-7-8-18-13-11(14)12(15-9-16-13)17-10(5-2)6-3/h9-10H,5-6,8H2,1-3H3,(H,15,16,17).
What are the key properties of 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine?
6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine has a molecular weight of 251.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-ynoxy-5-fluoro-N-pentan-3-ylpyrimidin-4-amine is sourced from PubChem (CID 22599790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).