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

C51H46N6O3 — CID 67801314

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

[3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate (PubChem CID 67801314) has the molecular formula C51H46N6O3 and a molecular weight of 790.97 g/mol. Its IUPAC name is [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate
• PubChem CID: 67801314
• Molecular Formula: C51H46N6O3
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.36
• IUPAC Name: [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate
• SMILES: CCCc1nc(C)c(Cc2cccc(COC(C)=O)c2)c(=O)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
• InChI: InChI=1S/C51H46N6O3/c1-4-17-48-52-36(2)46(33-39-18-16-19-40(32-39)35-60-37(3)58)49(59)57(48)34-38-28-30-41(31-29-38)45-26-14-15-27-47(45)51(53-55-56-54-51)50(42-20-8-5-9-21-42,43-22-10-6-11-23-43)44-24-12-7-13-25-44/h5-16,18-32H,4,17,33-35H2,1-3H3
• InChIKey: RHAZLVJKTIJSDO-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 110.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	10.89
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 [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate?

The IUPAC name of [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate (CID 67801314) is [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate.

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

The canonical SMILES for [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate is CCCc1nc(C)c(Cc2cccc(COC(C)=O)c2)c(=O)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1.

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

The InChIKey is RHAZLVJKTIJSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N6O3/c1-4-17-48-52-36(2)46(33-39-18-16-19-40(32-39)35-60-37(3)58)49(59)57(48)34-38-28-30-41(31-29-38)45-26-14-15-27-47(45)51(53-55-56-54-51)50(42-20-8-5-9-21-42,43-22-10-6-11-23-43)44-24-12-7-13-25-44/h5-16,18-32H,4,17,33-35H2,1-3H3.

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

[3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate has a molecular weight of 790.97 g/mol, XLogP of 10.89, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate is sourced from PubChem (CID 67801314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).