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

C25H26N2O3 — CID 76684677

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

9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684677) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 76684677
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O
• InChI: InChI=1S/C25H26N2O3/c1-16-5-3-6-17(2)24(16)19-8-9-21-18(13-19)10-11-27-22(21)14-23(26-25(27)28)30-15-20-7-4-12-29-20/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3
• InChIKey: IODQTMWXBBSXOO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684677) is 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cccc(C)c1-c1ccc2c(c1)CCn1c-2cc(OCC2CCCO2)nc1=O.

What is the InChIKey of 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is IODQTMWXBBSXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-5-3-6-17(2)24(16)19-8-9-21-18(13-19)10-11-27-22(21)14-23(26-25(27)28)30-15-20-7-4-12-29-20/h3,5-6,8-9,13-14,20H,4,7,10-12,15H2,1-2H3.

What are the key properties of 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 402.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).