6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

C28H27BrN4O5 — CID 126333319

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126333319) has the molecular formula C28H27BrN4O5 and a molecular weight of 579.45 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126333319
• Molecular Formula: C28H27BrN4O5
• Molecular Weight: 579.45 g/mol
• Exact Mass: 578.12
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1
• InChI: InChI=1S/C28H27BrN4O5/c1-4-18(3)27-31-23-12-11-21(29)15-22(23)28(34)32(27)30-16-20-13-24(33(35)36)26(25(14-20)37-5-2)38-17-19-9-7-6-8-10-19/h6-16,18H,4-5,17H2,1-3H3/t18-/m1/s1
• InChIKey: QORKFDZMJLDEGI-GOSISDBHSA-N
• XLogP: 6.44
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	6.44
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-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126333319) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1.

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

The InChIKey is QORKFDZMJLDEGI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27BrN4O5/c1-4-18(3)27-31-23-12-11-21(29)15-22(23)28(34)32(27)30-16-20-13-24(33(35)36)26(25(14-20)37-5-2)38-17-19-9-7-6-8-10-19/h6-16,18H,4-5,17H2,1-3H3/t18-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 579.45 g/mol, XLogP of 6.44, 10 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-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126333319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).