6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C24H18Br2ClN5O5 — CID 126288198

About 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126288198) has the molecular formula C24H18Br2ClN5O5 and a molecular weight of 651.70 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126288198
• Molecular Formula: C24H18Br2ClN5O5
• Molecular Weight: 651.70 g/mol
• Exact Mass: 648.94
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C24H18Br2ClN5O5/c1-12(2)23-30-17-6-4-14(25)9-16(17)24(33)31(23)29-10-13-8-18(36-3)22(21(27)20(13)26)37-19-7-5-15(11-28-19)32(34)35/h4-12H,1-3H3
• InChIKey: OQNLWMMXIHBUBI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 121.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	6.68
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-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126288198) is 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is OQNLWMMXIHBUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2ClN5O5/c1-12(2)23-30-17-6-4-14(25)9-16(17)24(33)31(23)29-10-13-8-18(36-3)22(21(27)20(13)26)37-19-7-5-15(11-28-19)32(34)35/h4-12H,1-3H3.

What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 651.70 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126288198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).