3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H34BrN3O3 — CID 126283627

About 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126283627) has the molecular formula C31H34BrN3O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126283627
• Molecular Formula: C31H34BrN3O3
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.18
• IUPAC Name: 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2O[C@H](C)CC)cc1C(C)C
• InChI: InChI=1S/C31H34BrN3O3/c1-7-21(6)38-28-14-13-23(32)16-22(28)18-33-35-30(34-27-12-10-9-11-24(27)31(35)36)26-17-25(19(3)4)29(37-8-2)15-20(26)5/h9-19,21H,7-8H2,1-6H3/t21-/m1/s1
• InChIKey: AZRVQBULENRTJB-OAQYLSRUSA-N
• XLogP: 7.72
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	7.72
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 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126283627) is 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)ccc2O[C@H](C)CC)cc1C(C)C.

What is the InChIKey of 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is AZRVQBULENRTJB-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34BrN3O3/c1-7-21(6)38-28-14-13-23(32)16-22(28)18-33-35-30(34-27-12-10-9-11-24(27)31(35)36)26-17-25(19(3)4)29(37-8-2)15-20(26)5/h9-19,21H,7-8H2,1-6H3/t21-/m1/s1.

What are the key properties of 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 576.54 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126283627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).