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

C27H24Br2N4O5 — CID 126326362

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

6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126326362) has the molecular formula C27H24Br2N4O5 and a molecular weight of 644.32 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126326362
• Molecular Formula: C27H24Br2N4O5
• Molecular Weight: 644.32 g/mol
• Exact Mass: 642.01
• IUPAC Name: 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br
• InChI: InChI=1S/C27H24Br2N4O5/c1-4-16(2)26-31-23-10-7-19(28)12-21(23)27(34)32(26)30-14-18-11-24(37-3)25(13-22(18)29)38-15-17-5-8-20(9-6-17)33(35)36/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
• InChIKey: POWXYPWTZMGHNK-INIZCTEOSA-N
• XLogP: 6.81
• 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	644.32
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126326362) is 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Br.

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

The InChIKey is POWXYPWTZMGHNK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24Br2N4O5/c1-4-16(2)26-31-23-10-7-19(28)12-21(23)27(34)32(26)30-14-18-11-24(37-3)25(13-22(18)29)38-15-17-5-8-20(9-6-17)33(35)36/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.

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

6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 644.32 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126326362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).