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

C23H25BrN4O4 — CID 126318642

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126318642) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126318642
• Molecular Formula: C23H25BrN4O4
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.11
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H25BrN4O4/c1-5-14(3)22-26-19-9-8-17(24)12-18(19)23(29)27(22)25-13-16-7-10-21(32-15(4)6-2)20(11-16)28(30)31/h7-15H,5-6H2,1-4H3/t14-,15+/m1/s1
• InChIKey: LTWNHNBVNALQJJ-CABCVRRESA-N
• XLogP: 5.64
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	5.64
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-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126318642) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)c([N+](=O)[O-])c1.

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

The InChIKey is LTWNHNBVNALQJJ-CABCVRRESA-N. The full InChI is InChI=1S/C23H25BrN4O4/c1-5-14(3)22-26-19-9-8-17(24)12-18(19)23(29)27(22)25-13-16-7-10-21(32-15(4)6-2)20(11-16)28(30)31/h7-15H,5-6H2,1-4H3/t14-,15+/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 501.38 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126318642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).