N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C24H20N6O6 — CID 22002462

About N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 22002462) has the molecular formula C24H20N6O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 22002462
• Molecular Formula: C24H20N6O6
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COc1ccc(CNc2nc(Oc3ccc([N+](=O)[O-])cc3)cc3nc(-c4ccco4)nn23)cc1OC
• InChI: InChI=1S/C24H20N6O6/c1-33-18-10-5-15(12-20(18)34-2)14-25-24-27-22(36-17-8-6-16(7-9-17)30(31)32)13-21-26-23(28-29(21)24)19-4-3-11-35-19/h3-13H,14H2,1-2H3,(H,25,27)
• InChIKey: PJDFRFQITPBUKH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 139.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 22002462) is N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(CNc2nc(Oc3ccc([N+](=O)[O-])cc3)cc3nc(-c4ccco4)nn23)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is PJDFRFQITPBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O6/c1-33-18-10-5-15(12-20(18)34-2)14-25-24-27-22(36-17-8-6-16(7-9-17)30(31)32)13-21-26-23(28-29(21)24)19-4-3-11-35-19/h3-13H,14H2,1-2H3,(H,25,27).

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 488.46 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 22002462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).