6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one

C23H26BrN3O2 — CID 126340016

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126340016) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126340016
• Molecular Formula: C23H26BrN3O2
• Molecular Weight: 456.38 g/mol
• Exact Mass: 455.12
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)CC
• InChI: InChI=1S/C23H26BrN3O2/c1-5-15(3)22-26-20-12-11-18(24)13-19(20)23(28)27(22)25-14-17-9-7-8-10-21(17)29-16(4)6-2/h7-16H,5-6H2,1-4H3/t15-,16+/m1/s1
• InChIKey: KDPQZBDEHJSQRZ-CVEARBPZSA-N
• XLogP: 5.73
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.38
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one (CID 126340016) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)CC.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is KDPQZBDEHJSQRZ-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-5-15(3)22-26-20-12-11-18(24)13-19(20)23(28)27(22)25-14-17-9-7-8-10-21(17)29-16(4)6-2/h7-16H,5-6H2,1-4H3/t15-,16+/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 456.38 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126340016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).