propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C24H25Br2N3O4 — CID 126327053

About propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126327053) has the molecular formula C24H25Br2N3O4 and a molecular weight of 579.29 g/mol. Its IUPAC name is propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126327053
• Molecular Formula: C24H25Br2N3O4
• Molecular Weight: 579.29 g/mol
• Exact Mass: 577.02
• IUPAC Name: propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC(C)C
• InChI: InChI=1S/C24H25Br2N3O4/c1-5-15(4)23-28-20-8-6-18(26)11-19(20)24(31)29(23)27-12-16-10-17(25)7-9-21(16)32-13-22(30)33-14(2)3/h6-12,14-15H,5,13H2,1-4H3/t15-/m1/s1
• InChIKey: DISMGKLJCWTOLO-OAHLLOKOSA-N
• XLogP: 5.65
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126327053) is propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is DISMGKLJCWTOLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25Br2N3O4/c1-5-15(4)23-28-20-8-6-18(26)11-19(20)24(31)29(23)27-12-16-10-17(25)7-9-21(16)32-13-22(30)33-14(2)3/h6-12,14-15H,5,13H2,1-4H3/t15-/m1/s1.

What are the key properties of propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 579.29 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126327053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).