6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C29H31BrN4O — CID 126323988

About 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126323988) has the molecular formula C29H31BrN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126323988
• Molecular Formula: C29H31BrN4O
• Molecular Weight: 531.50 g/mol
• Exact Mass: 530.17
• IUPAC Name: 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C
• InChI: InChI=1S/C29H31BrN4O/c1-18-9-8-10-19(2)27(18)33-20(3)15-23(21(33)4)17-31-34-28(22-11-6-5-7-12-22)32-26-14-13-24(30)16-25(26)29(34)35/h8-10,13-17,22H,5-7,11-12H2,1-4H3
• InChIKey: WHNIIBJMCLDYBK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126323988) is 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cccc(C)c1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C.

What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is WHNIIBJMCLDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O/c1-18-9-8-10-19(2)27(18)33-20(3)15-23(21(33)4)17-31-34-28(22-11-6-5-7-12-22)32-26-14-13-24(30)16-25(26)29(34)35/h8-10,13-17,22H,5-7,11-12H2,1-4H3.

What are the key properties of 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 531.50 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126323988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).