6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

C18H24N2 — CID 10539875

IUPAC6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCCCCCCC1=Cc2ccccc2C2=NCCCN12
InChIInChI=1S/C18H24N2/c1-2-3-4-5-10-16-14-15-9-6-7-11-17(15)18-19-12-8-13-20(16)18/h6-7,9,11,14H,2-5,8,10,12-13H2,1H3
InChIKeyJJALCVIFELGNPO-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.46
Rot. Bonds5

About 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline

6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (PubChem CID 10539875) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.

Molecular Properties

Compound Name6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
PubChem CID10539875
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline
SMILESCCCCCCC1=Cc2ccccc2C2=NCCCN12
InChIInChI=1S/C18H24N2/c1-2-3-4-5-10-16-14-15-9-6-7-11-17(15)18-19-12-8-13-20(16)18/h6-7,9,11,14H,2-5,8,10,12-13H2,1H3
InChIKeyJJALCVIFELGNPO-UHFFFAOYSA-N
XLogP4.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline 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 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The IUPAC name of 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline (CID 10539875) is 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline.
What is the SMILES notation for 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The canonical SMILES for 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is CCCCCCC1=Cc2ccccc2C2=NCCCN12.
What is the InChIKey of 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
The InChIKey is JJALCVIFELGNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2/c1-2-3-4-5-10-16-14-15-9-6-7-11-17(15)18-19-12-8-13-20(16)18/h6-7,9,11,14H,2-5,8,10,12-13H2,1H3.
What are the key properties of 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline?
6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline has a molecular weight of 268.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-3,4-dihydro-2H-pyrimido[2,1-a]isoquinoline is sourced from PubChem (CID 10539875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).