2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile

C22H24N4O3 — CID 59393295

About 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile

2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile (PubChem CID 59393295) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile.

Molecular Properties

• Compound Name: 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile
• PubChem CID: 59393295
• Molecular Formula: C22H24N4O3
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile
• SMILES: CCc1cc2ccc(C(C#N)(CC)Cc3nc(OC)cc(OC)n3)cc2[nH]c1=O
• InChI: InChI=1S/C22H24N4O3/c1-5-14-9-15-7-8-16(10-17(15)24-21(14)27)22(6-2,13-23)12-18-25-19(28-3)11-20(26-18)29-4/h7-11H,5-6,12H2,1-4H3,(H,24,27)
• InChIKey: AHEQSXPDSFNUNK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile?

The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile (CID 59393295) is 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile.

What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile?

The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile is CCc1cc2ccc(C(C#N)(CC)Cc3nc(OC)cc(OC)n3)cc2[nH]c1=O.

What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile?

The InChIKey is AHEQSXPDSFNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-5-14-9-15-7-8-16(10-17(15)24-21(14)27)22(6-2,13-23)12-18-25-19(28-3)11-20(26-18)29-4/h7-11H,5-6,12H2,1-4H3,(H,24,27).

What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile?

2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile has a molecular weight of 392.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile is sourced from PubChem (CID 59393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).