6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

C22H20BrN5O6 — CID 126301393

About 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126301393) has the molecular formula C22H20BrN5O6 and a molecular weight of 530.34 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126301393
• Molecular Formula: C22H20BrN5O6
• Molecular Weight: 530.34 g/mol
• Exact Mass: 529.06
• IUPAC Name: 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20BrN5O6/c1-14-25-18-4-3-16(23)11-17(18)22(30)27(14)24-12-15-2-5-20(19(10-15)28(31)32)34-13-21(29)26-6-8-33-9-7-26/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: QHWVHTWCFHVSBG-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 129.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.34
LogP ≤ 5	2.50
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 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126301393) is 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is QHWVHTWCFHVSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O6/c1-14-25-18-4-3-16(23)11-17(18)22(30)27(14)24-12-15-2-5-20(19(10-15)28(31)32)34-13-21(29)26-6-8-33-9-7-26/h2-5,10-12H,6-9,13H2,1H3.

What are the key properties of 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 530.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-methyl-3-[[4-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).