4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine

C11H6Cl2FN3O3 — CID 107089174

IUPAC4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
SMILESO=[N+]([O-])c1cccc(F)c1Oc1ncnc(Cl)c1CCl
InChIInChI=1S/C11H6Cl2FN3O3/c12-4-6-10(13)15-5-16-11(6)20-9-7(14)2-1-3-8(9)17(18)19/h1-3,5H,4H2
InChIKeyGMYYGJDWGJRTIC-UHFFFAOYSA-N
MW318.09 g/mol
LogP3.71
Rot. Bonds4

About 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine

4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine (PubChem CID 107089174) has the molecular formula C11H6Cl2FN3O3 and a molecular weight of 318.09 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
PubChem CID107089174
Molecular FormulaC11H6Cl2FN3O3
Molecular Weight318.09 g/mol
Exact Mass316.98
IUPAC Name4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
SMILESO=[N+]([O-])c1cccc(F)c1Oc1ncnc(Cl)c1CCl
InChIInChI=1S/C11H6Cl2FN3O3/c12-4-6-10(13)15-5-16-11(6)20-9-7(14)2-1-3-8(9)17(18)19/h1-3,5H,4H2
InChIKeyGMYYGJDWGJRTIC-UHFFFAOYSA-N
XLogP3.71
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.09
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6-(2-fluoro-6-nitrophenoxy)-5-propylpyrimidine
CID 104831666
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
2,3,5-trichloro-6-(2-fluoro-6-nitrophenoxy)pyridine
CID 102749797
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340
6-(2-chloro-6-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107719391
3-(2-fluoro-6-nitrophenoxy)pyrazine-2-carboxylic acid
CID 104832435
3,5-dichloro-6-(2-fluoro-6-nitrophenoxy)-N-methylpyridin-2-amine
CID 102761161
2-(2-fluoro-6-nitrophenoxy)pyrimidine-5-carbaldehyde
CID 104831877
[2-(2-fluoro-6-nitrophenoxy)phenyl]methanol
CID 104831942
5-(bromomethyl)-2-(2-fluoro-6-nitrophenoxy)pyrimidine
CID 107089177
3-chloro-2-(2-fluoro-6-nitrophenoxy)pyridine-4-carboximidamide
CID 107060656

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine (CID 107089174) is 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine is O=[N+]([O-])c1cccc(F)c1Oc1ncnc(Cl)c1CCl.
What is the InChIKey of 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine?
The InChIKey is GMYYGJDWGJRTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2FN3O3/c12-4-6-10(13)15-5-16-11(6)20-9-7(14)2-1-3-8(9)17(18)19/h1-3,5H,4H2.
What are the key properties of 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine?
4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine has a molecular weight of 318.09 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine is sourced from PubChem (CID 107089174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).