2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium

C28H37N4O6+ — CID 142273880

About 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium

2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium (PubChem CID 142273880) has the molecular formula C28H37N4O6+ and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium.

Molecular Properties

• Compound Name: 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium
• PubChem CID: 142273880
• Molecular Formula: C28H37N4O6+
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.27
• IUPAC Name: 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium
• SMILES: COc1nc(NCC[OH+]C)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1
• InChI: InChI=1S/C28H36N4O6/c1-16-13-19-20(28(4,5)38-27(19,2)3)15-17(16)14-18-9-10-21(37-18)23(33)30-22-24(35-7)31-26(29-11-12-34-6)32-25(22)36-8/h9-10,13,15H,11-12,14H2,1-8H3,(H,30,33)(H,29,31,32)/p+1
• InChIKey: KQDWMOZKKCYHLQ-UHFFFAOYSA-O
• XLogP: 4.31
• TPSA: 120.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium?

The IUPAC name of 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium (CID 142273880) is 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium.

What is the SMILES notation for 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium?

The canonical SMILES for 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium is COc1nc(NCC[OH+]C)nc(OC)c1NC(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)OC3(C)C)o1.

What is the InChIKey of 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium?

The InChIKey is KQDWMOZKKCYHLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36N4O6/c1-16-13-19-20(28(4,5)38-27(19,2)3)15-17(16)14-18-9-10-21(37-18)23(33)30-22-24(35-7)31-26(29-11-12-34-6)32-25(22)36-8/h9-10,13,15H,11-12,14H2,1-8H3,(H,30,33)(H,29,31,32)/p+1.

What are the key properties of 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium?

2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium has a molecular weight of 525.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]ethyl-methyloxidanium is sourced from PubChem (CID 142273880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).