6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C24H28BrN3O3 — CID 126283877

About 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126283877) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126283877
• Molecular Formula: C24H28BrN3O3
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.13
• IUPAC Name: 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)CC
• InChI: InChI=1S/C24H28BrN3O3/c1-6-16(5)31-21-11-8-17(12-22(21)30-7-2)14-26-28-23(15(3)4)27-20-10-9-18(25)13-19(20)24(28)29/h8-16H,6-7H2,1-5H3/t16-/m0/s1
• InChIKey: CLJPVOGAGFGARN-INIZCTEOSA-N
• XLogP: 5.74
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.74
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-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126283877) is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)CC.

What is the InChIKey of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is CLJPVOGAGFGARN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-6-16(5)31-21-11-8-17(12-22(21)30-7-2)14-26-28-23(15(3)4)27-20-10-9-18(25)13-19(20)24(28)29/h8-16H,6-7H2,1-5H3/t16-/m0/s1.

What are the key properties of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 486.41 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126283877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).