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

C30H30BrN5O6 — CID 139995021

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

2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one (PubChem CID 139995021) has the molecular formula C30H30BrN5O6 and a molecular weight of 636.50 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
• PubChem CID: 139995021
• Molecular Formula: C30H30BrN5O6
• Molecular Weight: 636.50 g/mol
• Exact Mass: 635.14
• IUPAC Name: 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
• SMILES: COc1ccc(CCC(Br)C(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC
• InChI: InChI=1S/C30H30BrN5O6/c1-38-22-11-8-18(14-25(22)40-3)7-10-21(31)27(37)20-17-33-30(32-16-19-9-12-23(39-2)26(15-19)41-4)36-29(20)34-28(35-36)24-6-5-13-42-24/h5-6,8-9,11-15,17,21H,7,10,16H2,1-4H3,(H,32,33)
• InChIKey: ISZQCAYRINBZDP-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 122.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one (CID 139995021) is 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one.

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

The canonical SMILES for 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one is COc1ccc(CCC(Br)C(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC.

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

The InChIKey is ISZQCAYRINBZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O6/c1-38-22-11-8-18(14-25(22)40-3)7-10-21(31)27(37)20-17-33-30(32-16-19-9-12-23(39-2)26(15-19)41-4)36-29(20)34-28(35-36)24-6-5-13-42-24/h5-6,8-9,11-15,17,21H,7,10,16H2,1-4H3,(H,32,33).

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

2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one has a molecular weight of 636.50 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one is sourced from PubChem (CID 139995021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).