2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine

C13H12Cl2N2O — CID 113387975

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine
SMILESCc1cc(Cl)cc(C)c1Oc1ncc(CCl)cn1
InChIInChI=1S/C13H12Cl2N2O/c1-8-3-11(15)4-9(2)12(8)18-13-16-6-10(5-14)7-17-13/h3-4,6-7H,5H2,1-2H3
InChIKeyMUBMXETYBOKSKY-UHFFFAOYSA-N
MW283.16 g/mol
LogP4.28
Rot. Bonds3

About 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine

2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine (PubChem CID 113387975) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine
PubChem CID113387975
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine
SMILESCc1cc(Cl)cc(C)c1Oc1ncc(CCl)cn1
InChIInChI=1S/C13H12Cl2N2O/c1-8-3-11(15)4-9(2)12(8)18-13-16-6-10(5-14)7-17-13/h3-4,6-7H,5H2,1-2H3
InChIKeyMUBMXETYBOKSKY-UHFFFAOYSA-N
XLogP4.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 54.28
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-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine (CID 113387975) is 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine is Cc1cc(Cl)cc(C)c1Oc1ncc(CCl)cn1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine?
The InChIKey is MUBMXETYBOKSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O/c1-8-3-11(15)4-9(2)12(8)18-13-16-6-10(5-14)7-17-13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine?
2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine has a molecular weight of 283.16 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-5-(chloromethyl)pyrimidine is sourced from PubChem (CID 113387975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).