[2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate

C25H19BrN4O4 — CID 10075321

About [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate

[2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate (PubChem CID 10075321) has the molecular formula C25H19BrN4O4 and a molecular weight of 519.36 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate
• PubChem CID: 10075321
• Molecular Formula: C25H19BrN4O4
• Molecular Weight: 519.36 g/mol
• Exact Mass: 518.06
• IUPAC Name: [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate
• SMILES: COc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Br)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H19BrN4O4/c1-33-21-12-15(11-17(26)22(21)34-25(32)14-5-3-2-4-6-14)23-27-9-8-19(30-23)20-13-16-18(29-20)7-10-28-24(16)31/h2-6,8-9,11-13,29H,7,10H2,1H3,(H,28,31)
• InChIKey: DQPMAIUDEUCOLS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.36
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate?

The IUPAC name of [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate (CID 10075321) is [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate.

What is the SMILES notation for [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate?

The canonical SMILES for [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate is COc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Br)c1OC(=O)c1ccccc1.

What is the InChIKey of [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate?

The InChIKey is DQPMAIUDEUCOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O4/c1-33-21-12-15(11-17(26)22(21)34-25(32)14-5-3-2-4-6-14)23-27-9-8-19(30-23)20-13-16-18(29-20)7-10-28-24(16)31/h2-6,8-9,11-13,29H,7,10H2,1H3,(H,28,31).

What are the key properties of [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate?

[2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate has a molecular weight of 519.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate is sourced from PubChem (CID 10075321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).