6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one

C28H26Br3N3O3 — CID 126331612

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126331612) has the molecular formula C28H26Br3N3O3 and a molecular weight of 692.25 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126331612
• Molecular Formula: C28H26Br3N3O3
• Molecular Weight: 692.25 g/mol
• Exact Mass: 688.95
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C28H26Br3N3O3/c1-4-17(3)27-33-24-10-9-20(29)13-22(24)28(35)34(27)32-15-18-6-11-25(26(12-18)36-5-2)37-16-19-7-8-21(30)14-23(19)31/h6-15,17H,4-5,16H2,1-3H3/t17-/m1/s1
• InChIKey: YWNFEHLOSMGUIS-QGZVFWFLSA-N
• XLogP: 8.06
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.25
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
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 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126331612) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Br)cc1Br.

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

The InChIKey is YWNFEHLOSMGUIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26Br3N3O3/c1-4-17(3)27-33-24-10-9-20(29)13-22(24)28(35)34(27)32-15-18-6-11-25(26(12-18)36-5-2)37-16-19-7-8-21(30)14-23(19)31/h6-15,17H,4-5,16H2,1-3H3/t17-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 692.25 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126331612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).