6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H30Br2N4O5 — CID 126310300

About 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126310300) has the molecular formula C28H30Br2N4O5 and a molecular weight of 662.38 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126310300
• Molecular Formula: C28H30Br2N4O5
• Molecular Weight: 662.38 g/mol
• Exact Mass: 660.06
• IUPAC Name: 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C28H30Br2N4O5/c1-37-24-13-19(22(30)15-25(24)39-17-26(35)33-9-11-38-12-10-33)16-31-34-27(18-5-3-2-4-6-18)32-23-8-7-20(29)14-21(23)28(34)36/h7-8,13-16,18H,2-6,9-12,17H2,1H3
• InChIKey: QEINWGVARNBMFI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 95.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.38
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126310300) is 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1.

What is the InChIKey of 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is QEINWGVARNBMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Br2N4O5/c1-37-24-13-19(22(30)15-25(24)39-17-26(35)33-9-11-38-12-10-33)16-31-34-27(18-5-3-2-4-6-18)32-23-8-7-20(29)14-21(23)28(34)36/h7-8,13-16,18H,2-6,9-12,17H2,1H3.

What are the key properties of 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 662.38 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126310300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).