6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

C27H23BrCl3N3O3 — CID 126332344

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126332344) has the molecular formula C27H23BrCl3N3O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126332344
• Molecular Formula: C27H23BrCl3N3O3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 621.00
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H23BrCl3N3O3/c1-4-15(2)26-33-23-8-6-18(28)10-21(23)27(35)34(26)32-13-17-9-20(30)12-24(36-3)25(17)37-14-16-5-7-19(29)11-22(16)31/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
• InChIKey: IADXLLUUFVNAIY-HNNXBMFYSA-N
• XLogP: 8.10
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	8.10
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-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126332344) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is IADXLLUUFVNAIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23BrCl3N3O3/c1-4-15(2)26-33-23-8-6-18(28)10-21(23)27(35)34(26)32-13-17-9-20(30)12-24(36-3)25(17)37-14-16-5-7-19(29)11-22(16)31/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 623.76 g/mol, XLogP of 8.10, 8 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-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).