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

C28H25Br3N4O3 — CID 126317833

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

2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126317833) has the molecular formula C28H25Br3N4O3 and a molecular weight of 705.25 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126317833
• Molecular Formula: C28H25Br3N4O3
• Molecular Weight: 705.25 g/mol
• Exact Mass: 701.95
• IUPAC Name: 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)Nc2ccccc2C)c(Br)c1
• InChI: InChI=1S/C28H25Br3N4O3/c1-4-16(2)27-34-24-10-9-19(29)13-20(24)28(37)35(27)32-14-18-11-21(30)26(22(31)12-18)38-15-25(36)33-23-8-6-5-7-17(23)3/h5-14,16H,4,15H2,1-3H3,(H,33,36)/t16-/m1/s1
• InChIKey: HDKNHYGIHUKGDN-MRXNPFEDSA-N
• XLogP: 7.41
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.25
LogP ≤ 5	7.41
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-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126317833) is 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)Nc2ccccc2C)c(Br)c1.

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

The InChIKey is HDKNHYGIHUKGDN-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25Br3N4O3/c1-4-16(2)27-34-24-10-9-19(29)13-20(24)28(37)35(27)32-14-18-11-21(30)26(22(31)12-18)38-15-25(36)33-23-8-6-5-7-17(23)3/h5-14,16H,4,15H2,1-3H3,(H,33,36)/t16-/m1/s1.

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

2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 705.25 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126317833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).