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

C26H26BrIN4O — CID 126321582

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126321582) has the molecular formula C26H26BrIN4O and a molecular weight of 617.33 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126321582
• Molecular Formula: C26H26BrIN4O
• Molecular Weight: 617.33 g/mol
• Exact Mass: 616.03
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(I)c(C)c2)c1C
• InChI: InChI=1S/C26H26BrIN4O/c1-6-15(2)25-30-24-10-7-20(27)13-22(24)26(33)32(25)29-14-19-12-17(4)31(18(19)5)21-8-9-23(28)16(3)11-21/h7-15H,6H2,1-5H3/t15-/m1/s1
• InChIKey: VGOVJURJQMCAFT-OAHLLOKOSA-N
• XLogP: 6.88
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.33
LogP ≤ 5	6.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126321582) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-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-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(I)c(C)c2)c1C.

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

The InChIKey is VGOVJURJQMCAFT-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26BrIN4O/c1-6-15(2)25-30-24-10-7-20(27)13-22(24)26(33)32(25)29-14-19-12-17(4)31(18(19)5)21-8-9-23(28)16(3)11-21/h7-15H,6H2,1-5H3/t15-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 617.33 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126321582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).