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

C28H25Br2N5O5 — CID 126316573

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

2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126316573) has the molecular formula C28H25Br2N5O5 and a molecular weight of 671.35 g/mol. Its IUPAC name is 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126316573
• Molecular Formula: C28H25Br2N5O5
• Molecular Weight: 671.35 g/mol
• Exact Mass: 669.02
• IUPAC Name: 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H25Br2N5O5/c1-4-17(3)27-33-23-10-7-19(29)12-22(23)28(37)34(27)31-14-18-11-20(30)13-24(35(38)39)26(18)40-15-25(36)32-21-8-5-16(2)6-9-21/h5-14,17H,4,15H2,1-3H3,(H,32,36)/t17-/m1/s1
• InChIKey: ACFWNWZPCMIFCJ-QGZVFWFLSA-N
• XLogP: 6.55
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.35
LogP ≤ 5	6.55
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-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126316573) is 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is ACFWNWZPCMIFCJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25Br2N5O5/c1-4-17(3)27-33-23-10-7-19(29)12-22(23)28(37)34(27)31-14-18-11-20(30)13-24(35(38)39)26(18)40-15-25(36)32-21-8-5-16(2)6-9-21/h5-14,17H,4,15H2,1-3H3,(H,32,36)/t17-/m1/s1.

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

2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 671.35 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126316573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).