2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C26H31N3O4 — CID 135953968

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 135953968) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• PubChem CID: 135953968
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c1
• InChI: InChI=1S/C26H31N3O4/c1-17(2)20-11-10-18(3)13-23(20)33-16-25(30)29(14-19-7-6-12-32-19)15-24-27-22-9-5-4-8-21(22)26(31)28-24/h4-5,8-11,13,17,19H,6-7,12,14-16H2,1-3H3,(H,27,28,31)/t19-/m1/s1
• InChIKey: PTQHEJYQTGHNSY-LJQANCHMSA-N
• XLogP: 3.94
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 135953968) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is Cc1ccc(C(C)C)c(OCC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c1.

What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

The InChIKey is PTQHEJYQTGHNSY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(2)20-11-10-18(3)13-23(20)33-16-25(30)29(14-19-7-6-12-32-19)15-24-27-22-9-5-4-8-21(22)26(31)28-24/h4-5,8-11,13,17,19H,6-7,12,14-16H2,1-3H3,(H,27,28,31)/t19-/m1/s1.

What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?

2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 135953968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).