6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one

C26H21BrCl2IN3O2 — CID 126322701

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126322701) has the molecular formula C26H21BrCl2IN3O2 and a molecular weight of 685.19 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126322701
• Molecular Formula: C26H21BrCl2IN3O2
• Molecular Weight: 685.19 g/mol
• Exact Mass: 682.92
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1
• InChI: InChI=1S/C26H21BrCl2IN3O2/c1-3-15(2)25-32-23-8-6-18(27)12-19(23)26(34)33(25)31-13-16-5-9-24(22(30)11-16)35-14-17-4-7-20(28)21(29)10-17/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1
• InChIKey: ZGUVGNILXYJOLD-OAHLLOKOSA-N
• XLogP: 8.05
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.19
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one (CID 126322701) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(I)c1.

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

The InChIKey is ZGUVGNILXYJOLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21BrCl2IN3O2/c1-3-15(2)25-32-23-8-6-18(27)12-19(23)26(34)33(25)31-13-16-5-9-24(22(30)11-16)35-14-17-4-7-20(28)21(29)10-17/h4-13,15H,3,14H2,1-2H3/t15-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 685.19 g/mol, XLogP of 8.05, 7 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-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).