4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile

C25H22N4O2 — CID 118188967

About 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile

4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 118188967) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
• PubChem CID: 118188967
• Molecular Formula: C25H22N4O2
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.17
• IUPAC Name: 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
• SMILES: Cc1c(CCN2CCc3nc(-c4ccc(C#N)cc4)ncc3C2)ccc2c1COC2=O
• InChI: InChI=1S/C25H22N4O2/c1-16-18(6-7-21-22(16)15-31-25(21)30)8-10-29-11-9-23-20(14-29)13-27-24(28-23)19-4-2-17(12-26)3-5-19/h2-7,13H,8-11,14-15H2,1H3
• InChIKey: FWIPCKKSXIFTBM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 79.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile (CID 118188967) is 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile is Cc1c(CCN2CCc3nc(-c4ccc(C#N)cc4)ncc3C2)ccc2c1COC2=O.

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

The InChIKey is FWIPCKKSXIFTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16-18(6-7-21-22(16)15-31-25(21)30)8-10-29-11-9-23-20(14-29)13-27-24(28-23)19-4-2-17(12-26)3-5-19/h2-7,13H,8-11,14-15H2,1H3.

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

4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118188967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).