4,6-dichloro-2-cyclooctyl-5-propylpyrimidine

C15H22Cl2N2 — CID 80602250

IUPAC4,6-dichloro-2-cyclooctyl-5-propylpyrimidine
SMILESCCCc1c(Cl)nc(C2CCCCCCC2)nc1Cl
InChIInChI=1S/C15H22Cl2N2/c1-2-8-12-13(16)18-15(19-14(12)17)11-9-6-4-3-5-7-10-11/h11H,2-10H2,1H3
InChIKeyRMCVCJIERVUWHI-UHFFFAOYSA-N
MW301.26 g/mol
LogP5.56
Rot. Bonds3

About 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine

4,6-dichloro-2-cyclooctyl-5-propylpyrimidine (PubChem CID 80602250) has the molecular formula C15H22Cl2N2 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-cyclooctyl-5-propylpyrimidine
PubChem CID80602250
Molecular FormulaC15H22Cl2N2
Molecular Weight301.26 g/mol
Exact Mass300.12
IUPAC Name4,6-dichloro-2-cyclooctyl-5-propylpyrimidine
SMILESCCCc1c(Cl)nc(C2CCCCCCC2)nc1Cl
InChIInChI=1S/C15H22Cl2N2/c1-2-8-12-13(16)18-15(19-14(12)17)11-9-6-4-3-5-7-10-11/h11H,2-10H2,1H3
InChIKeyRMCVCJIERVUWHI-UHFFFAOYSA-N
XLogP5.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.26
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine 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 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine?
The IUPAC name of 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine (CID 80602250) is 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine is CCCc1c(Cl)nc(C2CCCCCCC2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine?
The InChIKey is RMCVCJIERVUWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2/c1-2-8-12-13(16)18-15(19-14(12)17)11-9-6-4-3-5-7-10-11/h11H,2-10H2,1H3.
What are the key properties of 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine?
4,6-dichloro-2-cyclooctyl-5-propylpyrimidine has a molecular weight of 301.26 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-cyclooctyl-5-propylpyrimidine is sourced from PubChem (CID 80602250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).