2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate

C24H24BrClN6O4 — CID 134133329

About 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate

2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate (PubChem CID 134133329) has the molecular formula C24H24BrClN6O4 and a molecular weight of 575.85 g/mol. Its IUPAC name is 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate.

Molecular Properties

• Compound Name: 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
• PubChem CID: 134133329
• Molecular Formula: C24H24BrClN6O4
• Molecular Weight: 575.85 g/mol
• Exact Mass: 574.07
• IUPAC Name: 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
• SMILES: CN1CCN(c2ccc(Nc3ncnc4cc5oc(=O)n(CCOC(=O)CBr)c5cc34)cc2Cl)CC1
• InChI: InChI=1S/C24H24BrClN6O4/c1-30-4-6-31(7-5-30)19-3-2-15(10-17(19)26)29-23-16-11-20-21(12-18(16)27-14-28-23)36-24(34)32(20)8-9-35-22(33)13-25/h2-3,10-12,14H,4-9,13H2,1H3,(H,27,28,29)
• InChIKey: ATRQYYQRKRQPJP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.85
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

The IUPAC name of 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate (CID 134133329) is 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate.

What is the SMILES notation for 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

The canonical SMILES for 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate is CN1CCN(c2ccc(Nc3ncnc4cc5oc(=O)n(CCOC(=O)CBr)c5cc34)cc2Cl)CC1.

What is the InChIKey of 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

The InChIKey is ATRQYYQRKRQPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN6O4/c1-30-4-6-31(7-5-30)19-3-2-15(10-17(19)26)29-23-16-11-20-21(12-18(16)27-14-28-23)36-24(34)32(20)8-9-35-22(33)13-25/h2-3,10-12,14H,4-9,13H2,1H3,(H,27,28,29).

What are the key properties of 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?

2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate has a molecular weight of 575.85 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate is sourced from PubChem (CID 134133329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).