methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate

C50H44N6O3 — CID 139671557

About methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate

methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate (PubChem CID 139671557) has the molecular formula C50H44N6O3 and a molecular weight of 776.94 g/mol. Its IUPAC name is methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate
• PubChem CID: 139671557
• Molecular Formula: C50H44N6O3
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.35
• IUPAC Name: methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate
• SMILES: CCCc1nc(C)c(Cc2cccc(C(=O)OC)c2)c(OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n1
• InChI: InChI=1S/C50H44N6O3/c1-4-17-46-51-35(2)45(33-37-18-16-19-39(32-37)49(57)58-3)48(52-46)59-34-36-28-30-38(31-29-36)43-26-14-15-27-44(43)47-53-54-55-56(47)50(40-20-8-5-9-21-40,41-22-10-6-11-23-41)42-24-12-7-13-25-42/h5-16,18-32H,4,17,33-34H2,1-3H3
• InChIKey: ZEGLIGAJWLTRGD-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 104.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate (CID 139671557) is methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate is CCCc1nc(C)c(Cc2cccc(C(=O)OC)c2)c(OCc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n1.

What is the InChIKey of methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate?

The InChIKey is ZEGLIGAJWLTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N6O3/c1-4-17-46-51-35(2)45(33-37-18-16-19-39(32-37)49(57)58-3)48(52-46)59-34-36-28-30-38(31-29-36)43-26-14-15-27-44(43)47-53-54-55-56(47)50(40-20-8-5-9-21-40,41-22-10-6-11-23-41)42-24-12-7-13-25-42/h5-16,18-32H,4,17,33-34H2,1-3H3.

What are the key properties of methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate?

methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate has a molecular weight of 776.94 g/mol, XLogP of 9.85, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-methyl-2-propyl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoate is sourced from PubChem (CID 139671557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).