methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate

C23H22Br2ClN3O4 — CID 126337307

About methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate

methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate (PubChem CID 126337307) has the molecular formula C23H22Br2ClN3O4 and a molecular weight of 599.71 g/mol. Its IUPAC name is methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate
• PubChem CID: 126337307
• Molecular Formula: C23H22Br2ClN3O4
• Molecular Weight: 599.71 g/mol
• Exact Mass: 596.97
• IUPAC Name: methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@H](C)C(=O)OC
• InChI: InChI=1S/C23H22Br2ClN3O4/c1-5-12(2)21-28-19-7-6-15(24)9-17(19)22(30)29(21)27-11-14-8-16(26)10-18(25)20(14)33-13(3)23(31)32-4/h6-13H,5H2,1-4H3/t12-,13+/m0/s1
• InChIKey: FKHAHYVHQRCMGC-QWHCGFSZSA-N
• XLogP: 5.91
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	5.91
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 methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate (CID 126337307) is methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@H](C)C(=O)OC.

What is the InChIKey of methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate?

The InChIKey is FKHAHYVHQRCMGC-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H22Br2ClN3O4/c1-5-12(2)21-28-19-7-6-15(24)9-17(19)22(30)29(21)27-11-14-8-16(26)10-18(25)20(14)33-13(3)23(31)32-4/h6-13H,5H2,1-4H3/t12-,13+/m0/s1.

What are the key properties of methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate?

methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate has a molecular weight of 599.71 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate is sourced from PubChem (CID 126337307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).