4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine

C11H13FN2O — CID 66675265

IUPAC4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine
SMILESCC(C)(C)C#CCOc1cc(F)ncn1
InChIInChI=1S/C11H13FN2O/c1-11(2,3)5-4-6-15-10-7-9(12)13-8-14-10/h7-8H,6H2,1-3H3
InChIKeyCFVSENMFVHSLLW-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.04
Rot. Bonds2

About 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine

4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine (PubChem CID 66675265) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine.

Molecular Properties

Compound Name4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine
PubChem CID66675265
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine
SMILESCC(C)(C)C#CCOc1cc(F)ncn1
InChIInChI=1S/C11H13FN2O/c1-11(2,3)5-4-6-15-10-7-9(12)13-8-14-10/h7-8H,6H2,1-3H3
InChIKeyCFVSENMFVHSLLW-UHFFFAOYSA-N
XLogP2.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine?
The IUPAC name of 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine (CID 66675265) is 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine.
What is the SMILES notation for 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine?
The canonical SMILES for 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine is CC(C)(C)C#CCOc1cc(F)ncn1.
What is the InChIKey of 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine?
The InChIKey is CFVSENMFVHSLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-11(2,3)5-4-6-15-10-7-9(12)13-8-14-10/h7-8H,6H2,1-3H3.
What are the key properties of 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine?
4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine has a molecular weight of 208.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpent-2-ynoxy)-6-fluoropyrimidine is sourced from PubChem (CID 66675265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).