2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine

C14H12BrClN2O — CID 66292821

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(C2Cc3ccccc32)nc(Cl)c1Br
InChIInChI=1S/C14H12BrClN2O/c1-19-7-11-12(15)13(16)18-14(17-11)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
InChIKeyLIFKMNUYQIOIOR-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.73
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine (PubChem CID 66292821) has the molecular formula C14H12BrClN2O and a molecular weight of 339.62 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine
PubChem CID66292821
Molecular FormulaC14H12BrClN2O
Molecular Weight339.62 g/mol
Exact Mass337.98
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(C2Cc3ccccc32)nc(Cl)c1Br
InChIInChI=1S/C14H12BrClN2O/c1-19-7-11-12(15)13(16)18-14(17-11)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3
InChIKeyLIFKMNUYQIOIOR-UHFFFAOYSA-N
XLogP3.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine (CID 66292821) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine is COCc1nc(C2Cc3ccccc32)nc(Cl)c1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine?
The InChIKey is LIFKMNUYQIOIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O/c1-19-7-11-12(15)13(16)18-14(17-11)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine has a molecular weight of 339.62 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66292821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).