6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H22BrClN4O4 — CID 126320408

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126320408) has the molecular formula C26H22BrClN4O4 and a molecular weight of 569.84 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126320408
• Molecular Formula: C26H22BrClN4O4
• Molecular Weight: 569.84 g/mol
• Exact Mass: 568.05
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22BrClN4O4/c1-3-16(2)25-30-23-9-7-19(27)13-22(23)26(33)31(25)29-14-18-12-20(28)8-10-24(18)36-15-17-5-4-6-21(11-17)32(34)35/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1
• InChIKey: QTQBFRUHWJGYFU-INIZCTEOSA-N
• XLogP: 6.70
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.84
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126320408) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is QTQBFRUHWJGYFU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22BrClN4O4/c1-3-16(2)25-30-23-9-7-19(27)13-22(23)26(33)31(25)29-14-18-12-20(28)8-10-24(18)36-15-17-5-4-6-21(11-17)32(34)35/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 569.84 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126320408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).