4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine

C13H13ClN2O — CID 129051029

IUPAC4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine
SMILESCc1nccc(C(C)Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O/c1-9(13-7-8-15-10(2)16-13)17-12-5-3-11(14)4-6-12/h3-9H,1-2H3
InChIKeySXMDCMRBJPQULE-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.58
Rot. Bonds3

About 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine

4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine (PubChem CID 129051029) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine
PubChem CID129051029
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine
SMILESCc1nccc(C(C)Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O/c1-9(13-7-8-15-10(2)16-13)17-12-5-3-11(14)4-6-12/h3-9H,1-2H3
InChIKeySXMDCMRBJPQULE-UHFFFAOYSA-N
XLogP3.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine?
The IUPAC name of 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine (CID 129051029) is 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine?
The canonical SMILES for 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine is Cc1nccc(C(C)Oc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine?
The InChIKey is SXMDCMRBJPQULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9(13-7-8-15-10(2)16-13)17-12-5-3-11(14)4-6-12/h3-9H,1-2H3.
What are the key properties of 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine?
4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine has a molecular weight of 248.71 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenoxy)ethyl]-2-methylpyrimidine is sourced from PubChem (CID 129051029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).