5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine

C15H22BrClN2 — CID 80603976

IUPAC5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(C2CCCCCCC2)nc(Cl)c1Br
InChIInChI=1S/C15H22BrClN2/c1-10(2)13-12(16)14(17)19-15(18-13)11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3
InChIKeyDOBSIZCQWDYQQH-UHFFFAOYSA-N
MW345.71 g/mol
LogP5.84
Rot. Bonds2

About 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine

5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine (PubChem CID 80603976) has the molecular formula C15H22BrClN2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine
PubChem CID80603976
Molecular FormulaC15H22BrClN2
Molecular Weight345.71 g/mol
Exact Mass344.07
IUPAC Name5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(C2CCCCCCC2)nc(Cl)c1Br
InChIInChI=1S/C15H22BrClN2/c1-10(2)13-12(16)14(17)19-15(18-13)11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3
InChIKeyDOBSIZCQWDYQQH-UHFFFAOYSA-N
XLogP5.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.71
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine (CID 80603976) is 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine is CC(C)c1nc(C2CCCCCCC2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine?
The InChIKey is DOBSIZCQWDYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN2/c1-10(2)13-12(16)14(17)19-15(18-13)11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-cyclooctyl-6-propan-2-ylpyrimidine has a molecular weight of 345.71 g/mol, XLogP of 5.84, 2 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-cyclooctyl-6-propan-2-ylpyrimidine is sourced from PubChem (CID 80603976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).