6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C24H26Br2ClN3O3 — CID 126337016

About 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126337016) has the molecular formula C24H26Br2ClN3O3 and a molecular weight of 599.75 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126337016
• Molecular Formula: C24H26Br2ClN3O3
• Molecular Weight: 599.75 g/mol
• Exact Mass: 597.00
• IUPAC Name: 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OC(C)C
• InChI: InChI=1S/C24H26Br2ClN3O3/c1-6-14(5)23-29-18-9-8-16(25)11-17(18)24(31)30(23)28-12-15-10-19(32-7-2)22(33-13(3)4)21(27)20(15)26/h8-14H,6-7H2,1-5H3/t14-/m0/s1
• InChIKey: CIQMFIDOWDXLEV-AWEZNQCLSA-N
• XLogP: 7.16
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	7.16
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-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126337016) is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OC(C)C.

What is the InChIKey of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The InChIKey is CIQMFIDOWDXLEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26Br2ClN3O3/c1-6-14(5)23-29-18-9-8-16(25)11-17(18)24(31)30(23)28-12-15-10-19(32-7-2)22(33-13(3)4)21(27)20(15)26/h8-14H,6-7H2,1-5H3/t14-/m0/s1.

What are the key properties of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 599.75 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126337016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).