4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine

C16H14F2N2O — CID 22599687

IUPAC4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine
SMILESCCCC#CCOc1cc(-c2cccc(F)c2F)ncn1
InChIInChI=1S/C16H14F2N2O/c1-2-3-4-5-9-21-15-10-14(19-11-20-15)12-7-6-8-13(17)16(12)18/h6-8,10-11H,2-3,9H2,1H3
InChIKeyDIYQJAXASJVTTJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.60
Rot. Bonds4

About 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine

4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine (PubChem CID 22599687) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine
PubChem CID22599687
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine
SMILESCCCC#CCOc1cc(-c2cccc(F)c2F)ncn1
InChIInChI=1S/C16H14F2N2O/c1-2-3-4-5-9-21-15-10-14(19-11-20-15)12-7-6-8-13(17)16(12)18/h6-8,10-11H,2-3,9H2,1H3
InChIKeyDIYQJAXASJVTTJ-UHFFFAOYSA-N
XLogP3.60
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine?
The IUPAC name of 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine (CID 22599687) is 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine.
What is the SMILES notation for 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine?
The canonical SMILES for 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine is CCCC#CCOc1cc(-c2cccc(F)c2F)ncn1.
What is the InChIKey of 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine?
The InChIKey is DIYQJAXASJVTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-2-3-4-5-9-21-15-10-14(19-11-20-15)12-7-6-8-13(17)16(12)18/h6-8,10-11H,2-3,9H2,1H3.
What are the key properties of 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine?
4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine has a molecular weight of 288.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-6-hex-2-ynoxypyrimidine is sourced from PubChem (CID 22599687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).