4,5-difluoro-6-pent-2-ynoxypyrimidine

C9H8F2N2O — CID 59661968

IUPAC4,5-difluoro-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(F)c1F
InChIInChI=1S/C9H8F2N2O/c1-2-3-4-5-14-9-7(10)8(11)12-6-13-9/h6H,2,5H2,1H3
InChIKeyALIADUBJXBFTJS-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.55
Rot. Bonds2

About 4,5-difluoro-6-pent-2-ynoxypyrimidine

4,5-difluoro-6-pent-2-ynoxypyrimidine (PubChem CID 59661968) has the molecular formula C9H8F2N2O and a molecular weight of 198.17 g/mol. Its IUPAC name is 4,5-difluoro-6-pent-2-ynoxypyrimidine.

Molecular Properties

Compound Name4,5-difluoro-6-pent-2-ynoxypyrimidine
PubChem CID59661968
Molecular FormulaC9H8F2N2O
Molecular Weight198.17 g/mol
Exact Mass198.06
IUPAC Name4,5-difluoro-6-pent-2-ynoxypyrimidine
SMILESCCC#CCOc1ncnc(F)c1F
InChIInChI=1S/C9H8F2N2O/c1-2-3-4-5-14-9-7(10)8(11)12-6-13-9/h6H,2,5H2,1H3
InChIKeyALIADUBJXBFTJS-UHFFFAOYSA-N
XLogP1.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-difluoro-6-pent-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 4,5-difluoro-6-pent-2-ynoxypyrimidine?
The IUPAC name of 4,5-difluoro-6-pent-2-ynoxypyrimidine (CID 59661968) is 4,5-difluoro-6-pent-2-ynoxypyrimidine.
What is the SMILES notation for 4,5-difluoro-6-pent-2-ynoxypyrimidine?
The canonical SMILES for 4,5-difluoro-6-pent-2-ynoxypyrimidine is CCC#CCOc1ncnc(F)c1F.
What is the InChIKey of 4,5-difluoro-6-pent-2-ynoxypyrimidine?
The InChIKey is ALIADUBJXBFTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O/c1-2-3-4-5-14-9-7(10)8(11)12-6-13-9/h6H,2,5H2,1H3.
What are the key properties of 4,5-difluoro-6-pent-2-ynoxypyrimidine?
4,5-difluoro-6-pent-2-ynoxypyrimidine has a molecular weight of 198.17 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-6-pent-2-ynoxypyrimidine is sourced from PubChem (CID 59661968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).