6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C29H28Br3N3O3 — CID 126330595

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126330595) has the molecular formula C29H28Br3N3O3 and a molecular weight of 706.27 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126330595
• Molecular Formula: C29H28Br3N3O3
• Molecular Weight: 706.27 g/mol
• Exact Mass: 702.97
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C29H28Br3N3O3/c1-5-18(4)28-34-23-11-10-21(30)14-22(23)29(36)35(28)33-15-20-13-24(37-6-2)27(26(32)25(20)31)38-16-19-9-7-8-17(3)12-19/h7-15,18H,5-6,16H2,1-4H3/t18-/m0/s1
• InChIKey: UGGNQUSCVYKGPI-SFHVURJKSA-N
• XLogP: 8.37
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.27
LogP ≤ 5	8.37
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-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126330595) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc(C)c1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is UGGNQUSCVYKGPI-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28Br3N3O3/c1-5-18(4)28-34-23-11-10-21(30)14-22(23)29(36)35(28)33-15-20-13-24(37-6-2)27(26(32)25(20)31)38-16-19-9-7-8-17(3)12-19/h7-15,18H,5-6,16H2,1-4H3/t18-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 706.27 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126330595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).