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

C13H12Cl2N2O — CID 107086680

IUPAC4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine
SMILESCc1ccc(Oc2ncnc(Cl)c2CCl)c(C)c1
InChIInChI=1S/C13H12Cl2N2O/c1-8-3-4-11(9(2)5-8)18-13-10(6-14)12(15)16-7-17-13/h3-5,7H,6H2,1-2H3
InChIKeySTFADIJSQXGDEC-UHFFFAOYSA-N
MW283.16 g/mol
LogP4.28
Rot. Bonds3

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

4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine (PubChem CID 107086680) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine
PubChem CID107086680
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine
SMILESCc1ccc(Oc2ncnc(Cl)c2CCl)c(C)c1
InChIInChI=1S/C13H12Cl2N2O/c1-8-3-4-11(9(2)5-8)18-13-10(6-14)12(15)16-7-17-13/h3-5,7H,6H2,1-2H3
InChIKeySTFADIJSQXGDEC-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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Related Compounds

4-chloro-6-(2,4-dimethylphenoxy)-5-propan-2-ylpyrimidine
CID 63736592
4-(2-bromo-4-methoxyphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
CID 107089155
4-chloro-5-(chloromethyl)-6-(2-iodophenoxy)pyrimidine
CID 107087736
6-(2,4-dimethylphenoxy)-5-propylpyrimidin-4-amine
CID 80862753
4-chloro-5-(chloromethyl)-6-(3,4-dichlorophenoxy)pyrimidine
CID 107087892
4-chloro-6-(2,4-dimethylphenoxy)pyrimidine
CID 60726049
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
CID 107087589
3-chloro-4-(2,4-dimethylphenoxy)-1,2,5-thiadiazole
CID 60726072
5-bromo-3-(chloromethyl)-2-(2,4-dimethylphenoxy)pyridine
CID 63446322
4-chloro-5-(chloromethyl)-6-pyridin-3-yloxypyrimidine
CID 107087552
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine?
The IUPAC name of 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine (CID 107086680) is 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine is Cc1ccc(Oc2ncnc(Cl)c2CCl)c(C)c1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine?
The InChIKey is STFADIJSQXGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O/c1-8-3-4-11(9(2)5-8)18-13-10(6-14)12(15)16-7-17-13/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine?
4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)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 4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine is sourced from PubChem (CID 107086680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).