5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine

C10H10ClFN2O — CID 66674660

IUPAC5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine
SMILESCC#CC(C)(C)Oc1ncnc(F)c1Cl
InChIInChI=1S/C10H10ClFN2O/c1-4-5-10(2,3)15-9-7(11)8(12)13-6-14-9/h6H,1-3H3
InChIKeyJXFIKXTXCLFAIF-UHFFFAOYSA-N
MW228.65 g/mol
LogP2.45
Rot. Bonds2

About 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine

5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine (PubChem CID 66674660) has the molecular formula C10H10ClFN2O and a molecular weight of 228.65 g/mol. Its IUPAC name is 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine.

Molecular Properties

Compound Name5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine
PubChem CID66674660
Molecular FormulaC10H10ClFN2O
Molecular Weight228.65 g/mol
Exact Mass228.05
IUPAC Name5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine
SMILESCC#CC(C)(C)Oc1ncnc(F)c1Cl
InChIInChI=1S/C10H10ClFN2O/c1-4-5-10(2,3)15-9-7(11)8(12)13-6-14-9/h6H,1-3H3
InChIKeyJXFIKXTXCLFAIF-UHFFFAOYSA-N
XLogP2.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.45
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 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine?
The IUPAC name of 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine (CID 66674660) is 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine.
What is the SMILES notation for 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine?
The canonical SMILES for 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine is CC#CC(C)(C)Oc1ncnc(F)c1Cl.
What is the InChIKey of 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine?
The InChIKey is JXFIKXTXCLFAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O/c1-4-5-10(2,3)15-9-7(11)8(12)13-6-14-9/h6H,1-3H3.
What are the key properties of 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine?
5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine has a molecular weight of 228.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-6-(2-methylpent-3-yn-2-yloxy)pyrimidine is sourced from PubChem (CID 66674660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).