4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine

C13H11Cl2IN2O — CID 114029843

IUPAC4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)c2cc(Cl)ccc2I)ncn1
InChIInChI=1S/C13H11Cl2IN2O/c1-19-13-6-9(17-7-18-13)5-11(15)10-4-8(14)2-3-12(10)16/h2-4,6-7,11H,5H2,1H3
InChIKeyFAVXXVOEGBCFQM-UHFFFAOYSA-N
MW409.05 g/mol
LogP4.27
Rot. Bonds4

About 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine

4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine (PubChem CID 114029843) has the molecular formula C13H11Cl2IN2O and a molecular weight of 409.05 g/mol. Its IUPAC name is 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine
PubChem CID114029843
Molecular FormulaC13H11Cl2IN2O
Molecular Weight409.05 g/mol
Exact Mass407.93
IUPAC Name4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine
SMILESCOc1cc(CC(Cl)c2cc(Cl)ccc2I)ncn1
InChIInChI=1S/C13H11Cl2IN2O/c1-19-13-6-9(17-7-18-13)5-11(15)10-4-8(14)2-3-12(10)16/h2-4,6-7,11H,5H2,1H3
InChIKeyFAVXXVOEGBCFQM-UHFFFAOYSA-N
XLogP4.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.05
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-bromo-2-fluorophenyl)-2-chloroethyl]-6-methoxypyrimidine
CID 114020756
4-(2-chloro-3-methylbutyl)-6-methoxypyrimidine
CID 66320386
4-[2-(3-bromo-4-chlorophenyl)-2-chloroethyl]-6-methoxypyrimidine
CID 107995691
4-methoxy-6-(2-methylpropyl)pyrimidine
CID 146431371
1-(4-chloro-3-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanol
CID 107995606
1-(3-iodophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 113397478
4-[2-bromo-2-(3-chloro-2-fluorophenyl)ethyl]-6-methoxypyrimidine
CID 113397616
1-(2-fluoro-4-methoxyphenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 102883534
1-(4-chlorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanone
CID 12949055
4-(2,2-dimethylpropyl)-6-methoxypyrimidine
CID 167358390
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine?
The IUPAC name of 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine (CID 114029843) is 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine is COc1cc(CC(Cl)c2cc(Cl)ccc2I)ncn1.
What is the InChIKey of 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine?
The InChIKey is FAVXXVOEGBCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2IN2O/c1-19-13-6-9(17-7-18-13)5-11(15)10-4-8(14)2-3-12(10)16/h2-4,6-7,11H,5H2,1H3.
What are the key properties of 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine?
4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine has a molecular weight of 409.05 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-2-(5-chloro-2-iodophenyl)ethyl]-6-methoxypyrimidine is sourced from PubChem (CID 114029843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).