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

C22H23BrClN3O2 — CID 126336635

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126336635) has the molecular formula C22H23BrClN3O2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126336635
• Molecular Formula: C22H23BrClN3O2
• Molecular Weight: 476.80 g/mol
• Exact Mass: 475.07
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1
• InChI: InChI=1S/C22H23BrClN3O2/c1-5-14(4)21-26-19-8-7-16(23)11-17(19)22(28)27(21)25-12-15-6-9-20(18(24)10-15)29-13(2)3/h6-14H,5H2,1-4H3/t14-/m0/s1
• InChIKey: ATJYYJBLBHPGAL-AWEZNQCLSA-N
• XLogP: 6.00
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.80
LogP ≤ 5	6.00
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-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126336635) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1.

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

The InChIKey is ATJYYJBLBHPGAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23BrClN3O2/c1-5-14(4)21-26-19-8-7-16(23)11-17(19)22(28)27(21)25-12-15-6-9-20(18(24)10-15)29-13(2)3/h6-14H,5H2,1-4H3/t14-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 476.80 g/mol, XLogP of 6.00, 6 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-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126336635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).