3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

C27H23BrN4O6 — CID 126288200

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (PubChem CID 126288200) has the molecular formula C27H23BrN4O6 and a molecular weight of 579.41 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• PubChem CID: 126288200
• Molecular Formula: C27H23BrN4O6
• Molecular Weight: 579.41 g/mol
• Exact Mass: 578.08
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23BrN4O6/c1-27(2,3)26-30-20-7-6-18(28)12-19(20)25(33)31(26)29-13-16-4-8-22(21(10-16)32(34)35)36-14-17-5-9-23-24(11-17)38-15-37-23/h4-13H,14-15H2,1-3H3
• InChIKey: NYVRAGVTBOCGAW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.41
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (CID 126288200) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

The InChIKey is NYVRAGVTBOCGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O6/c1-27(2,3)26-30-20-7-6-18(28)12-19(20)25(33)31(26)29-13-16-4-8-22(21(10-16)32(34)35)36-14-17-5-9-23-24(11-17)38-15-37-23/h4-13H,14-15H2,1-3H3.

What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one has a molecular weight of 579.41 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126288200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).