6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C32H29BrCl2N4O2 — CID 126341482

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126341482) has the molecular formula C32H29BrCl2N4O2 and a molecular weight of 652.42 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126341482
• Molecular Formula: C32H29BrCl2N4O2
• Molecular Weight: 652.42 g/mol
• Exact Mass: 650.09
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C
• InChI: InChI=1S/C32H29BrCl2N4O2/c1-5-19(2)31-37-30-13-7-24(33)15-28(30)32(40)39(31)36-17-23-14-20(3)38(21(23)4)26-9-11-27(12-10-26)41-18-22-6-8-25(34)16-29(22)35/h6-17,19H,5,18H2,1-4H3/t19-/m1/s1
• InChIKey: VXAWNKOWDYXWBP-LJQANCHMSA-N
• XLogP: 8.85
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.42
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126341482) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1C.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is VXAWNKOWDYXWBP-LJQANCHMSA-N. The full InChI is InChI=1S/C32H29BrCl2N4O2/c1-5-19(2)31-37-30-13-7-24(33)15-28(30)32(40)39(31)36-17-23-14-20(3)38(21(23)4)26-9-11-27(12-10-26)41-18-22-6-8-25(34)16-29(22)35/h6-17,19H,5,18H2,1-4H3/t19-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 652.42 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126341482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).