tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate

C21H28N2O4 — CID 126654447

IUPACtert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate
SMILESCC(C)c1ccc(-c2ncc(OCCOCC(=O)OC(C)(C)C)cn2)cc1
InChIInChI=1S/C21H28N2O4/c1-15(2)16-6-8-17(9-7-16)20-22-12-18(13-23-20)26-11-10-25-14-19(24)27-21(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyRAPNBDVPPVTVHA-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate

tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate (PubChem CID 126654447) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate
PubChem CID126654447
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate
SMILESCC(C)c1ccc(-c2ncc(OCCOCC(=O)OC(C)(C)C)cn2)cc1
InChIInChI=1S/C21H28N2O4/c1-15(2)16-6-8-17(9-7-16)20-22-12-18(13-23-20)26-11-10-25-14-19(24)27-21(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyRAPNBDVPPVTVHA-UHFFFAOYSA-N
XLogP4.00
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate (CID 126654447) is tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate is CC(C)c1ccc(-c2ncc(OCCOCC(=O)OC(C)(C)C)cn2)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate?
The InChIKey is RAPNBDVPPVTVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(2)16-6-8-17(9-7-16)20-22-12-18(13-23-20)26-11-10-25-14-19(24)27-21(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate?
tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate has a molecular weight of 372.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(4-propan-2-ylphenyl)pyrimidin-5-yl]oxyethoxy]acetate is sourced from PubChem (CID 126654447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).