6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one

C23H24Br2N4O4 — CID 126341533

About 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126341533) has the molecular formula C23H24Br2N4O4 and a molecular weight of 580.28 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
• PubChem CID: 126341533
• Molecular Formula: C23H24Br2N4O4
• Molecular Weight: 580.28 g/mol
• Exact Mass: 578.02
• IUPAC Name: 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)CC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H24Br2N4O4/c1-4-6-7-21-27-19-9-8-16(24)12-17(19)23(30)28(21)26-13-15-10-18(25)22(33-14(3)5-2)20(11-15)29(31)32/h8-14H,4-7H2,1-3H3/t14-/m1/s1
• InChIKey: WPNFAXQHOHXCSB-CQSZACIVSA-N
• XLogP: 6.23
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.28
LogP ≤ 5	6.23
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-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126341533) is 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)CC)c([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?

The InChIKey is WPNFAXQHOHXCSB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24Br2N4O4/c1-4-6-7-21-27-19-9-8-16(24)12-17(19)23(30)28(21)26-13-15-10-18(25)22(33-14(3)5-2)20(11-15)29(31)32/h8-14H,4-7H2,1-3H3/t14-/m1/s1.

What are the key properties of 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?

6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 580.28 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126341533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).