2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C32H34N4O5 — CID 98194277

About 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98194277) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98194277
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CC(C)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC[C@@H]4CCCO4)cc3)c(=O)c3ccccc32)cc1
• InChI: InChI=1S/C32H34N4O5/c1-21(2)23-11-13-24(14-12-23)34-30(38)20-35-28-8-4-3-7-27(28)31(39)36(32(35)40)25-15-9-22(10-16-25)18-29(37)33-19-26-6-5-17-41-26/h3-4,7-16,21,26H,5-6,17-20H2,1-2H3,(H,33,37)(H,34,38)/t26-/m0/s1
• InChIKey: LFIUWBCZOGMNKQ-SANMLTNESA-N
• XLogP: 3.75
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98194277) is 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(C)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NC[C@@H]4CCCO4)cc3)c(=O)c3ccccc32)cc1.

What is the InChIKey of 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is LFIUWBCZOGMNKQ-SANMLTNESA-N. The full InChI is InChI=1S/C32H34N4O5/c1-21(2)23-11-13-24(14-12-23)34-30(38)20-35-28-8-4-3-7-27(28)31(39)36(32(35)40)25-15-9-22(10-16-25)18-29(37)33-19-26-6-5-17-41-26/h3-4,7-16,21,26H,5-6,17-20H2,1-2H3,(H,33,37)(H,34,38)/t26-/m0/s1.

What are the key properties of 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 554.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98194277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).