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

C27H27BrClN5O6 — CID 126329487

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

6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126329487) has the molecular formula C27H27BrClN5O6 and a molecular weight of 632.90 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126329487
• Molecular Formula: C27H27BrClN5O6
• Molecular Weight: 632.90 g/mol
• Exact Mass: 631.08
• IUPAC Name: 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C27H27BrClN5O6/c28-19-6-7-22-21(13-19)27(36)33(26(31-22)17-4-2-1-3-5-17)30-15-18-12-20(29)14-23(34(37)38)25(18)40-16-24(35)32-8-10-39-11-9-32/h6-7,12-15,17H,1-5,8-11,16H2
• InChIKey: NJEANTLEWYMISC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 129.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.90
LogP ≤ 5	4.89
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-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126329487) is 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=C(COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1.

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

The InChIKey is NJEANTLEWYMISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O6/c28-19-6-7-22-21(13-19)27(36)33(26(31-22)17-4-2-1-3-5-17)30-15-18-12-20(29)14-23(34(37)38)25(18)40-16-24(35)32-8-10-39-11-9-32/h6-7,12-15,17H,1-5,8-11,16H2.

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

6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 632.90 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126329487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).