2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine

C13H13ClN2O — CID 166876965

IUPAC2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine
SMILESCCOc1cnc(-c2cccc(CCl)c2)nc1
InChIInChI=1S/C13H13ClN2O/c1-2-17-12-8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6,8-9H,2,7H2,1H3
InChIKeyROXMAPQYTSBKMU-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.28
Rot. Bonds4

About 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine

2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine (PubChem CID 166876965) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine
PubChem CID166876965
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine
SMILESCCOc1cnc(-c2cccc(CCl)c2)nc1
InChIInChI=1S/C13H13ClN2O/c1-2-17-12-8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6,8-9H,2,7H2,1H3
InChIKeyROXMAPQYTSBKMU-UHFFFAOYSA-N
XLogP3.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine (CID 166876965) is 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine is CCOc1cnc(-c2cccc(CCl)c2)nc1.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine?
The InChIKey is ROXMAPQYTSBKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-2-17-12-8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine?
2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine has a molecular weight of 248.71 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine is sourced from PubChem (CID 166876965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).