4-cyclooctyl-6-propylpyrimidine-2-carbonitrile

C16H23N3 — CID 46881498

IUPAC4-cyclooctyl-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(C2CCCCCCC2)nc(C#N)n1
InChIInChI=1S/C16H23N3/c1-2-8-14-11-15(19-16(12-17)18-14)13-9-6-4-3-5-7-10-13/h11,13H,2-10H2,1H3
InChIKeyAWOXPJKLDJGFMS-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.13
Rot. Bonds3

About 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile

4-cyclooctyl-6-propylpyrimidine-2-carbonitrile (PubChem CID 46881498) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-cyclooctyl-6-propylpyrimidine-2-carbonitrile
PubChem CID46881498
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-cyclooctyl-6-propylpyrimidine-2-carbonitrile
SMILESCCCc1cc(C2CCCCCCC2)nc(C#N)n1
InChIInChI=1S/C16H23N3/c1-2-8-14-11-15(19-16(12-17)18-14)13-9-6-4-3-5-7-10-13/h11,13H,2-10H2,1H3
InChIKeyAWOXPJKLDJGFMS-UHFFFAOYSA-N
XLogP4.13
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile 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-cyclooctyl-6-propylpyrimidine-2-carbonitrile?
The IUPAC name of 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile (CID 46881498) is 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile is CCCc1cc(C2CCCCCCC2)nc(C#N)n1.
What is the InChIKey of 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile?
The InChIKey is AWOXPJKLDJGFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-2-8-14-11-15(19-16(12-17)18-14)13-9-6-4-3-5-7-10-13/h11,13H,2-10H2,1H3.
What are the key properties of 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile?
4-cyclooctyl-6-propylpyrimidine-2-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclooctyl-6-propylpyrimidine-2-carbonitrile is sourced from PubChem (CID 46881498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).