4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine

C12H8Cl2FIN2O — CID 66313450

IUPAC4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(-c2ccc(Cl)c(F)c2)nc(Cl)c1I
InChIInChI=1S/C12H8Cl2FIN2O/c1-19-5-9-10(16)11(14)18-12(17-9)6-2-3-7(13)8(15)4-6/h2-4H,5H2,1H3
InChIKeyHDVGITLFWMDZQC-UHFFFAOYSA-N
MW413.02 g/mol
LogP4.34
Rot. Bonds3

About 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine

4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine (PubChem CID 66313450) has the molecular formula C12H8Cl2FIN2O and a molecular weight of 413.02 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine
PubChem CID66313450
Molecular FormulaC12H8Cl2FIN2O
Molecular Weight413.02 g/mol
Exact Mass411.90
IUPAC Name4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(-c2ccc(Cl)c(F)c2)nc(Cl)c1I
InChIInChI=1S/C12H8Cl2FIN2O/c1-19-5-9-10(16)11(14)18-12(17-9)6-2-3-7(13)8(15)4-6/h2-4H,5H2,1H3
InChIKeyHDVGITLFWMDZQC-UHFFFAOYSA-N
XLogP4.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.02
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine (CID 66313450) is 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine is COCc1nc(-c2ccc(Cl)c(F)c2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine?
The InChIKey is HDVGITLFWMDZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FIN2O/c1-19-5-9-10(16)11(14)18-12(17-9)6-2-3-7(13)8(15)4-6/h2-4H,5H2,1H3.
What are the key properties of 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine?
4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine has a molecular weight of 413.02 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-3-fluorophenyl)-5-iodo-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66313450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).