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

C24H26Br2N4O4 — CID 126322370

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

6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126322370) has the molecular formula C24H26Br2N4O4 and a molecular weight of 594.30 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126322370
• Molecular Formula: C24H26Br2N4O4
• Molecular Weight: 594.30 g/mol
• Exact Mass: 592.03
• IUPAC Name: 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(C)(C)C
• InChI: InChI=1S/C24H26Br2N4O4/c1-6-14(2)22-28-19-8-7-16(25)10-18(19)23(31)29(22)27-12-15-9-17(26)11-20(30(32)33)21(15)34-13-24(3,4)5/h7-12,14H,6,13H2,1-5H3/t14-/m0/s1
• InChIKey: XZJIATRQFVQYMJ-AWEZNQCLSA-N
• XLogP: 6.65
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.30
LogP ≤ 5	6.65
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-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126322370) is 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(C)(C)C.

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

The InChIKey is XZJIATRQFVQYMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26Br2N4O4/c1-6-14(2)22-28-19-8-7-16(25)10-18(19)23(31)29(22)27-12-15-9-17(26)11-20(30(32)33)21(15)34-13-24(3,4)5/h7-12,14H,6,13H2,1-5H3/t14-/m0/s1.

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

6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 594.30 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126322370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).