N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C26H30BrN5O4 — CID 142993570

About N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 142993570) has the molecular formula C26H30BrN5O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

• Compound Name: N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
• PubChem CID: 142993570
• Molecular Formula: C26H30BrN5O4
• Molecular Weight: 556.46 g/mol
• Exact Mass: 555.15
• IUPAC Name: N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
• SMILES: COc1cc2c(cc1OCCCN1CCOCC1)CNc1c(Nc3ccc(C)cc3Br)ncnc1O2
• InChI: InChI=1S/C26H30BrN5O4/c1-17-4-5-20(19(27)12-17)31-25-24-26(30-16-29-25)36-21-14-22(33-2)23(13-18(21)15-28-24)35-9-3-6-32-7-10-34-11-8-32/h4-5,12-14,16,28H,3,6-11,15H2,1-2H3,(H,29,30,31)
• InChIKey: AIPGVXSLZSCVFL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 90.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

The IUPAC name of N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 142993570) is N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

What is the SMILES notation for N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

The canonical SMILES for N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc2c(cc1OCCCN1CCOCC1)CNc1c(Nc3ccc(C)cc3Br)ncnc1O2.

What is the InChIKey of N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

The InChIKey is AIPGVXSLZSCVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O4/c1-17-4-5-20(19(27)12-17)31-25-24-26(30-16-29-25)36-21-14-22(33-2)23(13-18(21)15-28-24)35-9-3-6-32-7-10-34-11-8-32/h4-5,12-14,16,28H,3,6-11,15H2,1-2H3,(H,29,30,31).

What are the key properties of N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?

N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 556.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-methylphenyl)-9-methoxy-8-(3-morpholin-4-ylpropoxy)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 142993570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).