6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one

C26H20Br3I2N3O2 — CID 126319435

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126319435) has the molecular formula C26H20Br3I2N3O2 and a molecular weight of 899.98 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126319435
• Molecular Formula: C26H20Br3I2N3O2
• Molecular Weight: 899.98 g/mol
• Exact Mass: 896.72
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Br)cc2Br)c(I)c1
• InChI: InChI=1S/C26H20Br3I2N3O2/c1-3-14(2)25-33-23-7-6-17(27)10-19(23)26(35)34(25)32-12-15-8-21(30)24(22(31)9-15)36-13-16-4-5-18(28)11-20(16)29/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
• InChIKey: PEJJSAWKRBOZGD-AWEZNQCLSA-N
• XLogP: 8.87
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.98
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one (CID 126319435) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Br)cc2Br)c(I)c1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is PEJJSAWKRBOZGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H20Br3I2N3O2/c1-3-14(2)25-33-23-7-6-17(27)10-19(23)26(35)34(25)32-12-15-8-21(30)24(22(31)9-15)36-13-16-4-5-18(28)11-20(16)29/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 899.98 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).