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

C23H26BrN3O2 — CID 126329758

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126329758) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126329758
• Molecular Formula: C23H26BrN3O2
• Molecular Weight: 456.38 g/mol
• Exact Mass: 455.12
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1
• InChI: InChI=1S/C23H26BrN3O2/c1-5-15(3)22-26-21-11-10-18(24)13-20(21)23(28)27(22)25-14-17-8-7-9-19(12-17)29-16(4)6-2/h7-16H,5-6H2,1-4H3/t15-,16-/m0/s1
• InChIKey: OSQFWGRVECHWEU-HOTGVXAUSA-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-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one (CID 126329758) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1.

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

The InChIKey is OSQFWGRVECHWEU-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-5-15(3)22-26-21-11-10-18(24)13-20(21)23(28)27(22)25-14-17-8-7-9-19(12-17)29-16(4)6-2/h7-16H,5-6H2,1-4H3/t15-,16-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(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-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).