2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine

C12H8BrCl2FN2O — CID 114270909

IUPAC2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(COc2cc(F)c(Br)cc2Cl)n1
InChIInChI=1S/C12H8BrCl2FN2O/c1-6-2-11(15)18-12(17-6)5-19-10-4-9(16)7(13)3-8(10)14/h2-4H,5H2,1H3
InChIKeyFYNVYOXDXKZLCE-UHFFFAOYSA-N
MW366.02 g/mol
LogP4.57
Rot. Bonds3

About 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine

2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine (PubChem CID 114270909) has the molecular formula C12H8BrCl2FN2O and a molecular weight of 366.02 g/mol. Its IUPAC name is 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine
PubChem CID114270909
Molecular FormulaC12H8BrCl2FN2O
Molecular Weight366.02 g/mol
Exact Mass363.92
IUPAC Name2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine
SMILESCc1cc(Cl)nc(COc2cc(F)c(Br)cc2Cl)n1
InChIInChI=1S/C12H8BrCl2FN2O/c1-6-2-11(15)18-12(17-6)5-19-10-4-9(16)7(13)3-8(10)14/h2-4H,5H2,1H3
InChIKeyFYNVYOXDXKZLCE-UHFFFAOYSA-N
XLogP4.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.02
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine?
The IUPAC name of 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine (CID 114270909) is 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine.
What is the SMILES notation for 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine?
The canonical SMILES for 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine is Cc1cc(Cl)nc(COc2cc(F)c(Br)cc2Cl)n1.
What is the InChIKey of 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine?
The InChIKey is FYNVYOXDXKZLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2FN2O/c1-6-2-11(15)18-12(17-6)5-19-10-4-9(16)7(13)3-8(10)14/h2-4H,5H2,1H3.
What are the key properties of 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine?
2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine has a molecular weight of 366.02 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]-4-chloro-6-methylpyrimidine is sourced from PubChem (CID 114270909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).