5-bromo-4-chloro-2-cyclooctylpyrimidine

C12H16BrClN2 — CID 80603225

IUPAC5-bromo-4-chloro-2-cyclooctylpyrimidine
SMILESClc1nc(C2CCCCCCC2)ncc1Br
InChIInChI=1S/C12H16BrClN2/c13-10-8-15-12(16-11(10)14)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKeyPLEZSLFSAYJITB-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.72
Rot. Bonds1

About 5-bromo-4-chloro-2-cyclooctylpyrimidine

5-bromo-4-chloro-2-cyclooctylpyrimidine (PubChem CID 80603225) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-cyclooctylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-cyclooctylpyrimidine
PubChem CID80603225
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name5-bromo-4-chloro-2-cyclooctylpyrimidine
SMILESClc1nc(C2CCCCCCC2)ncc1Br
InChIInChI=1S/C12H16BrClN2/c13-10-8-15-12(16-11(10)14)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKeyPLEZSLFSAYJITB-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-cyclooctylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-cyclooctylpyrimidine (CID 80603225) is 5-bromo-4-chloro-2-cyclooctylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-cyclooctylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-cyclooctylpyrimidine is Clc1nc(C2CCCCCCC2)ncc1Br.
What is the InChIKey of 5-bromo-4-chloro-2-cyclooctylpyrimidine?
The InChIKey is PLEZSLFSAYJITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2/c13-10-8-15-12(16-11(10)14)9-6-4-2-1-3-5-7-9/h8-9H,1-7H2.
What are the key properties of 5-bromo-4-chloro-2-cyclooctylpyrimidine?
5-bromo-4-chloro-2-cyclooctylpyrimidine has a molecular weight of 303.63 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-cyclooctylpyrimidine is sourced from PubChem (CID 80603225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).