3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one

C20H25N3O4 — CID 121063983

About 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one

3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 121063983) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
• PubChem CID: 121063983
• Molecular Formula: C20H25N3O4
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.18
• IUPAC Name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)Cn1cnc(C(C)C)cc1=O)CC2
• InChI: InChI=1S/C20H25N3O4/c1-13(2)16-9-19(24)23(12-21-16)11-20(25)22-6-5-14-7-17(26-3)18(27-4)8-15(14)10-22/h7-9,12-13H,5-6,10-11H2,1-4H3
• InChIKey: VLUCEMFQGWFWPH-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The IUPAC name of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one (CID 121063983) is 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one.

What is the SMILES notation for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The canonical SMILES for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one is COc1cc2c(cc1OC)CN(C(=O)Cn1cnc(C(C)C)cc1=O)CC2.

What is the InChIKey of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The InChIKey is VLUCEMFQGWFWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(2)16-9-19(24)23(12-21-16)11-20(25)22-6-5-14-7-17(26-3)18(27-4)8-15(14)10-22/h7-9,12-13H,5-6,10-11H2,1-4H3.

What are the key properties of 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 371.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 121063983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).