tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane

C15H26N2O3 — CID 170714957

IUPACtert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
SMILESCC.Cc1ncc(OCCCC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H20N2O3.C2H6/c1-10-14-8-11(9-15-10)17-7-5-6-12(16)18-13(2,3)4;1-2/h8-9H,5-7H2,1-4H3;1-2H3
InChIKeyGHBJQOVFJZCEIM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane

tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane (PubChem CID 170714957) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
PubChem CID170714957
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
SMILESCC.Cc1ncc(OCCCC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C13H20N2O3.C2H6/c1-10-14-8-11(9-15-10)17-7-5-6-12(16)18-13(2,3)4;1-2/h8-9H,5-7H2,1-4H3;1-2H3
InChIKeyGHBJQOVFJZCEIM-UHFFFAOYSA-N
XLogP3.31
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane?
The IUPAC name of tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane (CID 170714957) is tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane.
What is the SMILES notation for tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane?
The canonical SMILES for tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane is CC.Cc1ncc(OCCCC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane?
The InChIKey is GHBJQOVFJZCEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.C2H6/c1-10-14-8-11(9-15-10)17-7-5-6-12(16)18-13(2,3)4;1-2/h8-9H,5-7H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane?
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane has a molecular weight of 282.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane is sourced from PubChem (CID 170714957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).