7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C21H25N3O4 — CID 126803226

About 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 126803226) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 126803226
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CCn1cnc2c(c1=O)CCN(C(=O)COc1cccc3c1OC(C)(C)C3)C2
• InChI: InChI=1S/C21H25N3O4/c1-4-23-13-22-16-11-24(9-8-15(16)20(23)26)18(25)12-27-17-7-5-6-14-10-21(2,3)28-19(14)17/h5-7,13H,4,8-12H2,1-3H3
• InChIKey: ZCFMPMZXNHHDGD-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 126803226) is 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CCn1cnc2c(c1=O)CCN(C(=O)COc1cccc3c1OC(C)(C)C3)C2.

What is the InChIKey of 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is ZCFMPMZXNHHDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-23-13-22-16-11-24(9-8-15(16)20(23)26)18(25)12-27-17-7-5-6-14-10-21(2,3)28-19(14)17/h5-7,13H,4,8-12H2,1-3H3.

What are the key properties of 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 383.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 126803226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).