5-bromo-4,6-dichloro-2-cyclooctylpyrimidine

C12H15BrCl2N2 — CID 80602161

IUPAC5-bromo-4,6-dichloro-2-cyclooctylpyrimidine
SMILESClc1nc(C2CCCCCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H15BrCl2N2/c13-9-10(14)16-12(17-11(9)15)8-6-4-2-1-3-5-7-8/h8H,1-7H2
InChIKeyUJBTUUXRPWTEQW-UHFFFAOYSA-N
MW338.08 g/mol
LogP5.37
Rot. Bonds1

About 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine

5-bromo-4,6-dichloro-2-cyclooctylpyrimidine (PubChem CID 80602161) has the molecular formula C12H15BrCl2N2 and a molecular weight of 338.08 g/mol. Its IUPAC name is 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine.

Molecular Properties

Compound Name5-bromo-4,6-dichloro-2-cyclooctylpyrimidine
PubChem CID80602161
Molecular FormulaC12H15BrCl2N2
Molecular Weight338.08 g/mol
Exact Mass335.98
IUPAC Name5-bromo-4,6-dichloro-2-cyclooctylpyrimidine
SMILESClc1nc(C2CCCCCCC2)nc(Cl)c1Br
InChIInChI=1S/C12H15BrCl2N2/c13-9-10(14)16-12(17-11(9)15)8-6-4-2-1-3-5-7-8/h8H,1-7H2
InChIKeyUJBTUUXRPWTEQW-UHFFFAOYSA-N
XLogP5.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.08
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4,6-dichloro-2-cyclohexylpyrimidine
CID 66317033
5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine
CID 80603976
5-bromo-4-chloro-2-cyclohexyl-6-propylpyrimidine
CID 66292539
4,6-dichloro-2-cycloheptyl-5-cyclopentylpyrimidine
CID 115926469
4,6-dichloro-2-cyclohexyl-5-fluoropyrimidine
CID 80550143
5-bromo-4-chloro-2-cyclobutyl-6-ethylpyrimidine
CID 66292583
5-bromo-4-chloro-2-cyclooctylpyrimidine
CID 80603225
2-chloro-4-cyclooctyl-6-cycloundecyl-1,3,5-triazine
CID 146635331
4,6-dichloro-2-cycloundecylpyrimidine
CID 123163685
4,6-dichloro-2-cyclooctyl-5-propylpyrimidine
CID 80602250
5-bromo-4-chloro-6-methyl-2-(4-methylcyclohexyl)pyrimidine
CID 66293541
4,6-dichloro-2-cyclohexyl-5-phenylpyrimidine
CID 65429518

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine?
The IUPAC name of 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine (CID 80602161) is 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine.
What is the SMILES notation for 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine?
The canonical SMILES for 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine is Clc1nc(C2CCCCCCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine?
The InChIKey is UJBTUUXRPWTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2N2/c13-9-10(14)16-12(17-11(9)15)8-6-4-2-1-3-5-7-8/h8H,1-7H2.
What are the key properties of 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine?
5-bromo-4,6-dichloro-2-cyclooctylpyrimidine has a molecular weight of 338.08 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dichloro-2-cyclooctylpyrimidine is sourced from PubChem (CID 80602161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).