2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C27H24Cl2N4O4 — CID 154581966

About 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 154581966) has the molecular formula C27H24Cl2N4O4 and a molecular weight of 539.42 g/mol. Its IUPAC name is 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• PubChem CID: 154581966
• Molecular Formula: C27H24Cl2N4O4
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• SMILES: Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(=O)NCc2ccc(Cl)cc2Cl)c(=O)c2ccccc21
• InChI: InChI=1S/C27H24Cl2N4O4/c1-16-6-5-7-17(2)25(16)31-24(35)15-32-22-9-4-3-8-20(22)26(36)33(27(32)37)14-23(34)30-13-18-10-11-19(28)12-21(18)29/h3-12H,13-15H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: VJTJATPSRBLNAM-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 154581966) is 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(=O)NCc2ccc(Cl)cc2Cl)c(=O)c2ccccc21.

What is the InChIKey of 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

The InChIKey is VJTJATPSRBLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4/c1-16-6-5-7-17(2)25(16)31-24(35)15-32-22-9-4-3-8-20(22)26(36)33(27(32)37)14-23(34)30-13-18-10-11-19(28)12-21(18)29/h3-12H,13-15H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide?

2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 539.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 154581966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).