2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one

C28H26BrN5O5 — CID 139995022

About 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one

2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 139995022) has the molecular formula C28H26BrN5O5 and a molecular weight of 592.45 g/mol. Its IUPAC name is 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one
• PubChem CID: 139995022
• Molecular Formula: C28H26BrN5O5
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.11
• IUPAC Name: 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one
• SMILES: COc1ccc(CC(Br)C(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1
• InChI: InChI=1S/C28H26BrN5O5/c1-36-19-9-6-17(7-10-19)13-21(29)25(35)20-16-31-28(30-15-18-8-11-22(37-2)24(14-18)38-3)34-27(20)32-26(33-34)23-5-4-12-39-23/h4-12,14,16,21H,13,15H2,1-3H3,(H,30,31)
• InChIKey: UGBPSMDNCTWUGS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 113.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one?

The IUPAC name of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one (CID 139995022) is 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one.

What is the SMILES notation for 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one?

The canonical SMILES for 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CC(Br)C(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1.

What is the InChIKey of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one?

The InChIKey is UGBPSMDNCTWUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O5/c1-36-19-9-6-17(7-10-19)13-21(29)25(35)20-16-31-28(30-15-18-8-11-22(37-2)24(14-18)38-3)34-27(20)32-26(33-34)23-5-4-12-39-23/h4-12,14,16,21H,13,15H2,1-3H3,(H,30,31).

What are the key properties of 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one?

2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 592.45 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 139995022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).