2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide

C28H27ClN4O4 — CID 50762454

About 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide

2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (PubChem CID 50762454) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 50762454
• Molecular Formula: C28H27ClN4O4
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide
• SMILES: CC(C)CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1
• InChI: InChI=1S/C28H27ClN4O4/c1-18(2)16-30-25(34)15-19-7-13-22(14-8-19)33-27(36)23-5-3-4-6-24(23)32(28(33)37)17-26(35)31-21-11-9-20(29)10-12-21/h3-14,18H,15-17H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: BVPVYDLRYMTFGM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide (CID 50762454) is 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide.

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

The canonical SMILES for 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1.

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

The InChIKey is BVPVYDLRYMTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-18(2)16-30-25(34)15-19-7-13-22(14-8-19)33-27(36)23-5-3-4-6-24(23)32(28(33)37)17-26(35)31-21-11-9-20(29)10-12-21/h3-14,18H,15-17H2,1-2H3,(H,30,34)(H,31,35).

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

2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide has a molecular weight of 519.00 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 50762454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).