(2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid

C23H25BrN4O4 — CID 126299043

About (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid

(2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid (PubChem CID 126299043) has the molecular formula C23H25BrN4O4 and a molecular weight of 501.38 g/mol. Its IUPAC name is (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
• PubChem CID: 126299043
• Molecular Formula: C23H25BrN4O4
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.11
• IUPAC Name: (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C23H25BrN4O4/c1-13(2)21-26-19-9-7-16(24)10-18(19)22(29)28(21)25-12-15-6-8-17(27(4)5)11-20(15)32-14(3)23(30)31/h6-14H,1-5H3,(H,30,31)/t14-/m0/s1
• InChIKey: IPGKFCBBXTYUEV-AWEZNQCLSA-N
• XLogP: 4.08
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	4.08
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 (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid (CID 126299043) is (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?

The InChIKey is IPGKFCBBXTYUEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25BrN4O4/c1-13(2)21-26-19-9-7-16(24)10-18(19)22(29)28(21)25-12-15-6-8-17(27(4)5)11-20(15)32-14(3)23(30)31/h6-14H,1-5H3,(H,30,31)/t14-/m0/s1.

What are the key properties of (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid?

(2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid has a molecular weight of 501.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid is sourced from PubChem (CID 126299043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).