4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine

C13H11BrCl2N2O — CID 107995691

IUPAC4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)c2ccc(Cl)c(Br)c2)ncn1
InChIInChI=1S/C13H11BrCl2N2O/c1-19-13-6-9(17-7-18-13)5-12(16)8-2-3-11(15)10(14)4-8/h2-4,6-7,12H,5H2,1H3
InChIKeyLHNOHNWAHUBACT-UHFFFAOYSA-N
MW362.05 g/mol
LogP4.42
Rot. Bonds4

About 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine

4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine (PubChem CID 107995691) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine
PubChem CID107995691
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)c2ccc(Cl)c(Br)c2)ncn1
InChIInChI=1S/C13H11BrCl2N2O/c1-19-13-6-9(17-7-18-13)5-12(16)8-2-3-11(15)10(14)4-8/h2-4,6-7,12H,5H2,1H3
InChIKeyLHNOHNWAHUBACT-UHFFFAOYSA-N
XLogP4.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 54.42
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-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine
CID 114020756
1-(4-chloro-3-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanol
CID 107995606
4-(2-chloro-3-methylbutyl)-6-methoxypyrimidine
CID 66320386
4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine
CID 114029843
2-bromo-1-chloro-4-[1-chloro-2-(4-methylphenyl)ethyl]benzene
CID 107993341
4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371
2-bromo-1-chloro-4-(dimethoxymethyl)benzene
CID 15300643
4-[2-bromo-2-(3-chloro-2-fluorophenyl)ethyl]-6-methoxypyrimidine
CID 113397616
4-(2-bromo-3-methoxypropyl)-6-methoxypyrimidine
CID 66320835
1-(3-chlorothiophen-2-yl)-2-(6-methoxypyrimidin-4-yl)ethanol
CID 113397524
4-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-6-methoxypyrimidine
CID 113397606
(3-bromo-4-chlorophenyl)-(3,5-dimethoxypyrazin-2-yl)methanamine
CID 107994970

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine (CID 107995691) is 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine is COc1cc(CC(Cl)c2ccc(Cl)c(Br)c2)ncn1.
What is the InChIKey of 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
The InChIKey is LHNOHNWAHUBACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O/c1-19-13-6-9(17-7-18-13)5-12(16)8-2-3-11(15)10(14)4-8/h2-4,6-7,12H,5H2,1H3.
What are the key properties of 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine?
4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine has a molecular weight of 362.05 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine is sourced from PubChem (CID 107995691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).