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

C28H27BrN4O3 — CID 126318458

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

2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126318458) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126318458
• Molecular Formula: C28H27BrN4O3
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.13
• IUPAC Name: 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H27BrN4O3/c1-4-19(3)27-32-24-14-11-21(29)15-23(24)28(35)33(27)30-16-20-7-5-6-8-25(20)36-17-26(34)31-22-12-9-18(2)10-13-22/h5-16,19H,4,17H2,1-3H3,(H,31,34)/t19-/m1/s1
• InChIKey: FMFUXIFHKOEZKW-LJQANCHMSA-N
• XLogP: 5.88
• 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	547.45
LogP ≤ 5	5.88
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-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126318458) is 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is FMFUXIFHKOEZKW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-4-19(3)27-32-24-14-11-21(29)15-23(24)28(35)33(27)30-16-20-7-5-6-8-25(20)36-17-26(34)31-22-12-9-18(2)10-13-22/h5-16,19H,4,17H2,1-3H3,(H,31,34)/t19-/m1/s1.

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

2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 547.45 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126318458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).