(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

C23H23BrIN3O5 — CID 126311079

About (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (PubChem CID 126311079) has the molecular formula C23H23BrIN3O5 and a molecular weight of 628.26 g/mol. Its IUPAC name is (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126311079
• Molecular Formula: C23H23BrIN3O5
• Molecular Weight: 628.26 g/mol
• Exact Mass: 626.99
• IUPAC Name: (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1
• InChI: InChI=1S/C23H23BrIN3O5/c1-5-12(2)21-27-18-7-6-15(24)10-16(18)22(29)28(21)26-11-14-8-17(25)20(19(9-14)32-4)33-13(3)23(30)31/h6-13H,5H2,1-4H3,(H,30,31)/t12-,13+/m0/s1
• InChIKey: TZUSWAFPUQNUJO-QWHCGFSZSA-N
• XLogP: 5.02
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.26
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (CID 126311079) is (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O[C@H](C)C(=O)O)c(OC)c1.

What is the InChIKey of (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The InChIKey is TZUSWAFPUQNUJO-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H23BrIN3O5/c1-5-12(2)21-27-18-7-6-15(24)10-16(18)22(29)28(21)26-11-14-8-17(25)20(19(9-14)32-4)33-13(3)23(30)31/h6-13H,5H2,1-4H3,(H,30,31)/t12-,13+/m0/s1.

What are the key properties of (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid has a molecular weight of 628.26 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126311079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).