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

C23H25BrN4O5 — CID 126315376

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126315376) has the molecular formula C23H25BrN4O5 and a molecular weight of 517.38 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126315376
• Molecular Formula: C23H25BrN4O5
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.10
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC
• InChI: InChI=1S/C23H25BrN4O5/c1-5-14(4)22-26-18-9-8-16(24)12-17(18)23(29)27(22)25-13-15-10-19(28(30)31)21(33-7-3)20(11-15)32-6-2/h8-14H,5-7H2,1-4H3/t14-/m1/s1
• InChIKey: DBNHANBNFUHWNZ-CQSZACIVSA-N
• XLogP: 5.26
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	5.26
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-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126315376) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC.

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

The InChIKey is DBNHANBNFUHWNZ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25BrN4O5/c1-5-14(4)22-26-18-9-8-16(24)12-17(18)23(29)27(22)25-13-15-10-19(28(30)31)21(33-7-3)20(11-15)32-6-2/h8-14H,5-7H2,1-4H3/t14-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 517.38 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126315376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).