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

C23H25BrClN3O2 — CID 126325440

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126325440) has the molecular formula C23H25BrClN3O2 and a molecular weight of 490.83 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126325440
• Molecular Formula: C23H25BrClN3O2
• Molecular Weight: 490.83 g/mol
• Exact Mass: 489.08
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl
• InChI: InChI=1S/C23H25BrClN3O2/c1-5-14(3)22-27-20-9-8-17(24)12-18(20)23(29)28(22)26-13-16-7-10-21(19(25)11-16)30-15(4)6-2/h7-15H,5-6H2,1-4H3/t14-,15-/m0/s1
• InChIKey: DAKAWUPNUHOWPO-GJZGRUSLSA-N
• XLogP: 6.39
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.83
LogP ≤ 5	6.39
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-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one (CID 126325440) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Cl.

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

The InChIKey is DAKAWUPNUHOWPO-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25BrClN3O2/c1-5-14(3)22-27-20-9-8-17(24)12-18(20)23(29)28(22)26-13-16-7-10-21(19(25)11-16)30-15(4)6-2/h7-15H,5-6H2,1-4H3/t14-,15-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 490.83 g/mol, XLogP of 6.39, 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-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126325440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).