2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide

C29H30N4O5 — CID 50762570

About 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide

2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide (PubChem CID 50762570) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 50762570
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1
• InChI: InChI=1S/C29H30N4O5/c1-19-8-9-20(2)24(16-19)31-27(35)18-32-25-7-5-4-6-23(25)28(36)33(29(32)37)22-12-10-21(11-13-22)17-26(34)30-14-15-38-3/h4-13,16H,14-15,17-18H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: DMBTXPWMYIPIHZ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide (CID 50762570) is 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1.

What is the InChIKey of 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is DMBTXPWMYIPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-19-8-9-20(2)24(16-19)31-27(35)18-32-25-7-5-4-6-23(25)28(36)33(29(32)37)22-12-10-21(11-13-22)17-26(34)30-14-15-38-3/h4-13,16H,14-15,17-18H2,1-3H3,(H,30,34)(H,31,35).

What are the key properties of 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide?

2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 514.58 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 50762570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).