6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one

C27H32BrN3O3 — CID 126300234

About 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126300234) has the molecular formula C27H32BrN3O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• PubChem CID: 126300234
• Molecular Formula: C27H32BrN3O3
• Molecular Weight: 526.48 g/mol
• Exact Mass: 525.16
• IUPAC Name: 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC
• InChI: InChI=1S/C27H32BrN3O3/c1-8-10-19-13-18(14-23(33-7)24(19)34-17(3)9-2)16-29-31-25(32)21-15-20(28)11-12-22(21)30-26(31)27(4,5)6/h8,11-17H,1,9-10H2,2-7H3/t17-/m1/s1
• InChIKey: NJLOSDWZFATTMY-QGZVFWFLSA-N
• XLogP: 6.25
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126300234) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)CC.

What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

The InChIKey is NJLOSDWZFATTMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-8-10-19-13-18(14-23(33-7)24(19)34-17(3)9-2)16-29-31-25(32)21-15-20(28)11-12-22(21)30-26(31)27(4,5)6/h8,11-17H,1,9-10H2,2-7H3/t17-/m1/s1.

What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one?

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 526.48 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126300234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).