2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine

C17H20N2O3 — CID 15239108

IUPAC2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine
SMILESCC(C)=CCOc1ccc(OCCOc2ncccn2)cc1
InChIInChI=1S/C17H20N2O3/c1-14(2)8-11-20-15-4-6-16(7-5-15)21-12-13-22-17-18-9-3-10-19-17/h3-10H,11-13H2,1-2H3
InChIKeyRPZJYLDZFGBKKO-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.28
Rot. Bonds8

About 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine

2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine (PubChem CID 15239108) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine.

Molecular Properties

Compound Name2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine
PubChem CID15239108
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine
SMILESCC(C)=CCOc1ccc(OCCOc2ncccn2)cc1
InChIInChI=1S/C17H20N2O3/c1-14(2)8-11-20-15-4-6-16(7-5-15)21-12-13-22-17-18-9-3-10-19-17/h3-10H,11-13H2,1-2H3
InChIKeyRPZJYLDZFGBKKO-UHFFFAOYSA-N
XLogP3.28
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine?
The IUPAC name of 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine (CID 15239108) is 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine.
What is the SMILES notation for 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine?
The canonical SMILES for 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine is CC(C)=CCOc1ccc(OCCOc2ncccn2)cc1.
What is the InChIKey of 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine?
The InChIKey is RPZJYLDZFGBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-14(2)8-11-20-15-4-6-16(7-5-15)21-12-13-22-17-18-9-3-10-19-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine?
2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine has a molecular weight of 300.36 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine is sourced from PubChem (CID 15239108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).