1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C50H64N4O12 — CID 159071127

About 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 159071127) has the molecular formula C50H64N4O12 and a molecular weight of 913.08 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 159071127
• Molecular Formula: C50H64N4O12
• Molecular Weight: 913.08 g/mol
• Exact Mass: 912.45
• IUPAC Name: 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COCCOCCOCCCC(=O)c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Cc4cc(OC)cc(OCCOCCOCCOC)c4)n3)c3ccccc23)c1OC
• InChI: InChI=1S/C50H64N4O12/c1-50(2,3)36-32-41(44(55)13-10-18-61-23-24-62-21-19-57-4)48(60-7)43(33-36)53-49(56)52-42-14-15-45(40-12-9-8-11-39(40)42)66-47-16-17-51-46(54-47)31-35-29-37(59-6)34-38(30-35)65-28-27-64-26-25-63-22-20-58-5/h8-9,11-12,14-17,29-30,32-34H,10,13,18-28,31H2,1-7H3,(H2,52,53,56)
• InChIKey: JZQUWVTUUWRJHS-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 176.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.08
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 159071127) is 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COCCOCCOCCCC(=O)c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Cc4cc(OC)cc(OCCOCCOCCOC)c4)n3)c3ccccc23)c1OC.

What is the InChIKey of 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is JZQUWVTUUWRJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N4O12/c1-50(2,3)36-32-41(44(55)13-10-18-61-23-24-62-21-19-57-4)48(60-7)43(33-36)53-49(56)52-42-14-15-45(40-12-9-8-11-39(40)42)66-47-16-17-51-46(54-47)31-35-29-37(59-6)34-38(30-35)65-28-27-64-26-25-63-22-20-58-5/h8-9,11-12,14-17,29-30,32-34H,10,13,18-28,31H2,1-7H3,(H2,52,53,56).

What are the key properties of 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 913.08 g/mol, XLogP of 8.67, 29 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-2-methoxy-3-[4-[2-(2-methoxyethoxy)ethoxy]butanoyl]phenyl]-3-[4-[2-[[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 159071127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).