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

C21H20Br2N4O4 — CID 126340589

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

6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126340589) has the molecular formula C21H20Br2N4O4 and a molecular weight of 552.22 g/mol. Its IUPAC name is 6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• PubChem CID: 126340589
• Molecular Formula: C21H20Br2N4O4
• Molecular Weight: 552.22 g/mol
• Exact Mass: 549.99
• IUPAC Name: 6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
• SMILES: CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H20Br2N4O4/c1-4-12(3)20-25-17-7-6-14(22)9-16(17)21(28)26(20)24-11-13-8-15(23)10-18(27(29)30)19(13)31-5-2/h6-12H,4-5H2,1-3H3/t12-/m0/s1
• InChIKey: LOSVACMZIPRADP-LBPRGKRZSA-N
• XLogP: 5.62
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.22
LogP ≤ 5	5.62
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-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?

The IUPAC name of 6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126340589) is 6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CCOc1c(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-].

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

The InChIKey is LOSVACMZIPRADP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20Br2N4O4/c1-4-12(3)20-25-17-7-6-14(22)9-16(17)21(28)26(20)24-11-13-8-15(23)10-18(27(29)30)19(13)31-5-2/h6-12H,4-5H2,1-3H3/t12-/m0/s1.

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

6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 552.22 g/mol, XLogP of 5.62, 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-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126340589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).