2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide

C28H26BrN5O5 — CID 126329266

About 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126329266) has the molecular formula C28H26BrN5O5 and a molecular weight of 592.45 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126329266
• Molecular Formula: C28H26BrN5O5
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.11
• IUPAC Name: 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H26BrN5O5/c1-4-17(2)27-32-23-13-12-20(29)14-21(23)28(36)33(27)30-15-19-9-7-11-24(34(37)38)26(19)39-16-25(35)31-22-10-6-5-8-18(22)3/h5-15,17H,4,16H2,1-3H3,(H,31,35)/t17-/m0/s1
• InChIKey: NKGMXNJVCQDQBX-KRWDZBQOSA-N
• XLogP: 5.79
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (CID 126329266) is 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is NKGMXNJVCQDQBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26BrN5O5/c1-4-17(2)27-32-23-13-12-20(29)14-21(23)28(36)33(27)30-15-19-9-7-11-24(34(37)38)26(19)39-16-25(35)31-22-10-6-5-8-18(22)3/h5-15,17H,4,16H2,1-3H3,(H,31,35)/t17-/m0/s1.

What are the key properties of 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 592.45 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126329266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).