6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one

C27H24BrClN4O5 — CID 126283748

About 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126283748) has the molecular formula C27H24BrClN4O5 and a molecular weight of 599.87 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126283748
• Molecular Formula: C27H24BrClN4O5
• Molecular Weight: 599.87 g/mol
• Exact Mass: 598.06
• IUPAC Name: 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl
• InChI: InChI=1S/C27H24BrClN4O5/c1-27(2,3)26-31-21-10-9-18(28)13-19(21)25(34)32(26)30-14-16-11-22(33(35)36)24(23(12-16)37-4)38-15-17-7-5-6-8-20(17)29/h5-14H,15H2,1-4H3
• InChIKey: BEXMELFTONWDIS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.87
LogP ≤ 5	6.49
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-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126283748) is 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1Cl.

What is the InChIKey of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is BEXMELFTONWDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN4O5/c1-27(2,3)26-31-21-10-9-18(28)13-19(21)25(34)32(26)30-14-16-11-22(33(35)36)24(23(12-16)37-4)38-15-17-7-5-6-8-20(17)29/h5-14H,15H2,1-4H3.

What are the key properties of 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 599.87 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126283748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).