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

C27H24BrClN4O3 — CID 126340985

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

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126340985) has the molecular formula C27H24BrClN4O3 and a molecular weight of 567.87 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126340985
• Molecular Formula: C27H24BrClN4O3
• Molecular Weight: 567.87 g/mol
• Exact Mass: 566.07
• IUPAC Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H24BrClN4O3/c1-3-17(2)26-32-24-13-6-19(28)14-23(24)27(35)33(26)30-15-18-4-11-22(12-5-18)36-16-25(34)31-21-9-7-20(29)8-10-21/h4-15,17H,3,16H2,1-2H3,(H,31,34)/t17-/m1/s1
• InChIKey: NHWNBFBFOHJSDY-QGZVFWFLSA-N
• XLogP: 6.23
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.87
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126340985) is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1.

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

The InChIKey is NHWNBFBFOHJSDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24BrClN4O3/c1-3-17(2)26-32-24-13-6-19(28)14-23(24)27(35)33(26)30-15-18-4-11-22(12-5-18)36-16-25(34)31-21-9-7-20(29)8-10-21/h4-15,17H,3,16H2,1-2H3,(H,31,34)/t17-/m1/s1.

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

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 567.87 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126340985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).