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

C28H26BrN5O5 — CID 126323601

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

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126323601) has the molecular formula C28H26BrN5O5 and a molecular weight of 592.45 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126323601
• Molecular Formula: C28H26BrN5O5
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.11
• IUPAC Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H26BrN5O5/c1-4-18(3)27-32-23-11-8-20(29)14-22(23)28(36)33(27)30-15-19-7-12-25(24(13-19)34(37)38)39-16-26(35)31-21-9-5-17(2)6-10-21/h5-15,18H,4,16H2,1-3H3,(H,31,35)/t18-/m1/s1
• InChIKey: QQPSFCWTCKODPX-GOSISDBHSA-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-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126323601) is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)c([N+](=O)[O-])c1.

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

The InChIKey is QQPSFCWTCKODPX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26BrN5O5/c1-4-18(3)27-32-23-11-8-20(29)14-22(23)28(36)33(27)30-15-19-7-12-25(24(13-19)34(37)38)39-16-26(35)31-21-9-5-17(2)6-10-21/h5-15,18H,4,16H2,1-3H3,(H,31,35)/t18-/m1/s1.

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

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-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-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126323601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).