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

C11H6Cl3N3O3 — CID 107088337

IUPAC4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
SMILESO=[N+]([O-])c1ccc(Cl)cc1Oc1ncnc(Cl)c1CCl
InChIInChI=1S/C11H6Cl3N3O3/c12-4-7-10(14)15-5-16-11(7)20-9-3-6(13)1-2-8(9)17(18)19/h1-3,5H,4H2
InChIKeyHDOGYDCIKUMZTQ-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.22
Rot. Bonds4

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

4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine (PubChem CID 107088337) has the molecular formula C11H6Cl3N3O3 and a molecular weight of 334.55 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
PubChem CID107088337
Molecular FormulaC11H6Cl3N3O3
Molecular Weight334.55 g/mol
Exact Mass332.95
IUPAC Name4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
SMILESO=[N+]([O-])c1ccc(Cl)cc1Oc1ncnc(Cl)c1CCl
InChIInChI=1S/C11H6Cl3N3O3/c12-4-7-10(14)15-5-16-11(7)20-9-3-6(13)1-2-8(9)17(18)19/h1-3,5H,4H2
InChIKeyHDOGYDCIKUMZTQ-UHFFFAOYSA-N
XLogP4.22
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.22
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-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
CID 107089174
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80873099
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 80872389
4-(6-chloro-5-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 63736434
4-chloro-5-(chloromethyl)-6-(2,4-dimethylphenoxy)pyrimidine
CID 107086680
2-chloro-6-(5-chloro-2-nitrophenoxy)pyridine
CID 63587633
4-chloro-6-(2,5-dichlorophenoxy)-5-propylpyrimidine
CID 63735881
6-(4,5-dichloro-2-nitrophenoxy)-5-ethylpyrimidin-4-amine
CID 107501817

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine (CID 107088337) is 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine is O=[N+]([O-])c1ccc(Cl)cc1Oc1ncnc(Cl)c1CCl.
What is the InChIKey of 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine?
The InChIKey is HDOGYDCIKUMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3N3O3/c12-4-7-10(14)15-5-16-11(7)20-9-3-6(13)1-2-8(9)17(18)19/h1-3,5H,4H2.
What are the key properties of 4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine?
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine has a molecular weight of 334.55 g/mol, XLogP of 4.22, 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-(5-chloro-2-nitrophenoxy)pyrimidine is sourced from PubChem (CID 107088337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).