4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

C34H32N4O4 — CID 15989614

About 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide

4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 15989614) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
• PubChem CID: 15989614
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccc(C)cc4C)c3=O)cc2)cc1
• InChI: InChI=1S/C34H32N4O4/c1-22-8-11-25(12-9-22)19-35-32(40)27-15-13-26(14-16-27)20-38-33(41)28-6-4-5-7-30(28)37(34(38)42)21-31(39)36-29-17-10-23(2)18-24(29)3/h4-18H,19-21H2,1-3H3,(H,35,40)(H,36,39)
• InChIKey: WSTBYGCYWVWRPD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?

The IUPAC name of 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide (CID 15989614) is 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide.

What is the SMILES notation for 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?

The canonical SMILES for 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4ccc(C)cc4C)c3=O)cc2)cc1.

What is the InChIKey of 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?

The InChIKey is WSTBYGCYWVWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-22-8-11-25(12-9-22)19-35-32(40)27-15-13-26(14-16-27)20-38-33(41)28-6-4-5-7-30(28)37(34(38)42)21-31(39)36-29-17-10-23(2)18-24(29)3/h4-18H,19-21H2,1-3H3,(H,35,40)(H,36,39).

What are the key properties of 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide?

4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 560.65 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 15989614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).