9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C25H25ClN2O5 — CID 76684488

IUPAC9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3Cl)ccc1-2
InChIInChI=1S/C25H25ClN2O5/c26-21-5-1-2-6-23(21)32-13-12-31-18-7-8-20-17(14-18)9-10-28-22(20)15-24(27-25(28)29)33-16-19-4-3-11-30-19/h1-2,5-8,14-15,19H,3-4,9-13,16H2
InChIKeyVAVUTMLKXBXMPY-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.14
Rot. Bonds8

About 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684488) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684488
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3Cl)ccc1-2
InChIInChI=1S/C25H25ClN2O5/c26-21-5-1-2-6-23(21)32-13-12-31-18-7-8-20-17(14-18)9-10-28-22(20)15-24(27-25(28)29)33-16-19-4-3-11-30-19/h1-2,5-8,14-15,19H,3-4,9-13,16H2
InChIKeyVAVUTMLKXBXMPY-UHFFFAOYSA-N
XLogP4.14
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684488) is 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2CCCO2)cc2n1CCc1cc(OCCOc3ccccc3Cl)ccc1-2.
What is the InChIKey of 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is VAVUTMLKXBXMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c26-21-5-1-2-6-23(21)32-13-12-31-18-7-8-20-17(14-18)9-10-28-22(20)15-24(27-25(28)29)33-16-19-4-3-11-30-19/h1-2,5-8,14-15,19H,3-4,9-13,16H2.
What are the key properties of 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 468.94 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-chlorophenoxy)ethoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).