methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate

C26H34N4O8Si — CID 11376377

About methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate

methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate (PubChem CID 11376377) has the molecular formula C26H34N4O8Si and a molecular weight of 558.66 g/mol. Its IUPAC name is methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate
• PubChem CID: 11376377
• Molecular Formula: C26H34N4O8Si
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate
• SMILES: COC(=O)CCCNc1nc(OC)c(NC(=O)c2ccc(Oc3cc([Si](C)(C)C)ccc3OC)o2)c(OC)n1
• InChI: InChI=1S/C26H34N4O8Si/c1-33-17-11-10-16(39(5,6)7)15-19(17)38-21-13-12-18(37-21)23(32)28-22-24(35-3)29-26(30-25(22)36-4)27-14-8-9-20(31)34-2/h10-13,15H,8-9,14H2,1-7H3,(H,28,32)(H,27,29,30)
• InChIKey: JKDSMRBRBGBVCO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 143.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate?

The IUPAC name of methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate (CID 11376377) is methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate.

What is the SMILES notation for methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate?

The canonical SMILES for methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate is COC(=O)CCCNc1nc(OC)c(NC(=O)c2ccc(Oc3cc([Si](C)(C)C)ccc3OC)o2)c(OC)n1.

What is the InChIKey of methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate?

The InChIKey is JKDSMRBRBGBVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O8Si/c1-33-17-11-10-16(39(5,6)7)15-19(17)38-21-13-12-18(37-21)23(32)28-22-24(35-3)29-26(30-25(22)36-4)27-14-8-9-20(31)34-2/h10-13,15H,8-9,14H2,1-7H3,(H,28,32)(H,27,29,30).

What are the key properties of methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate?

methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate has a molecular weight of 558.66 g/mol, XLogP of 4.05, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4,6-dimethoxy-5-[[5-(2-methoxy-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]butanoate is sourced from PubChem (CID 11376377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).