2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid

C22H20Br2ClN3O5 — CID 126320786

About 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid

2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 126320786) has the molecular formula C22H20Br2ClN3O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
• PubChem CID: 126320786
• Molecular Formula: C22H20Br2ClN3O5
• Molecular Weight: 601.68 g/mol
• Exact Mass: 598.95
• IUPAC Name: 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(Cl)c1Br
• InChI: InChI=1S/C22H20Br2ClN3O5/c1-4-11(2)21-27-15-6-5-13(23)8-14(15)22(31)28(21)26-9-12-7-16(32-3)20(19(25)18(12)24)33-10-17(29)30/h5-9,11H,4,10H2,1-3H3,(H,29,30)/t11-/m0/s1
• InChIKey: GHNFUXBXVXLURR-NSHDSACASA-N
• XLogP: 5.44
• 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	601.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid (CID 126320786) is 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(Cl)c1Br.

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

The InChIKey is GHNFUXBXVXLURR-NSHDSACASA-N. The full InChI is InChI=1S/C22H20Br2ClN3O5/c1-4-11(2)21-27-15-6-5-13(23)8-14(15)22(31)28(21)26-9-12-7-16(32-3)20(19(25)18(12)24)33-10-17(29)30/h5-9,11H,4,10H2,1-3H3,(H,29,30)/t11-/m0/s1.

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

2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 601.68 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126320786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).