2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C20H27N3O3 — CID 663776

IUPAC2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C20H27N3O3/c1-4-5-6-7-9-21-19-13-16-15-12-18(26-3)17(25-2)11-14(15)8-10-23(16)20(24)22-19/h11-13H,4-10H2,1-3H3,(H,21,22,24)
InChIKeyOPSKQPYXZASNGA-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.48
Rot. Bonds8

About 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 663776) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID663776
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C20H27N3O3/c1-4-5-6-7-9-21-19-13-16-15-12-18(26-3)17(25-2)11-14(15)8-10-23(16)20(24)22-19/h11-13H,4-10H2,1-3H3,(H,21,22,24)
InChIKeyOPSKQPYXZASNGA-UHFFFAOYSA-N
XLogP3.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 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 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 663776) is 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OPSKQPYXZASNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-5-6-7-9-21-19-13-16-15-12-18(26-3)17(25-2)11-14(15)8-10-23(16)20(24)22-19/h11-13H,4-10H2,1-3H3,(H,21,22,24).
What are the key properties of 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 357.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 663776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).