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

C27H24BrIN4O5 — CID 126320432

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126320432) has the molecular formula C27H24BrIN4O5 and a molecular weight of 691.32 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126320432
• Molecular Formula: C27H24BrIN4O5
• Molecular Weight: 691.32 g/mol
• Exact Mass: 690.00
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C27H24BrIN4O5/c1-4-16(2)26-31-23-9-8-19(28)13-21(23)27(34)32(26)30-14-18-11-22(29)25(24(12-18)37-3)38-15-17-6-5-7-20(10-17)33(35)36/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
• InChIKey: FPPYJAKSQKGARS-INIZCTEOSA-N
• XLogP: 6.66
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.32
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126320432) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1.

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

The InChIKey is FPPYJAKSQKGARS-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24BrIN4O5/c1-4-16(2)26-31-23-9-8-19(28)13-21(23)27(34)32(26)30-14-18-11-22(29)25(24(12-18)37-3)38-15-17-6-5-7-20(10-17)33(35)36/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.

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

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 691.32 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126320432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).