3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C49H44N6O — CID 10509161

About 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 10509161) has the molecular formula C49H44N6O and a molecular weight of 732.93 g/mol. Its IUPAC name is 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 10509161
• Molecular Formula: C49H44N6O
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.36
• IUPAC Name: 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
• SMILES: CCCCc1nc(C)n(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H44N6O/c1-3-4-29-46-45(48(56)54(36(2)50-46)35-38-19-9-5-10-20-38)34-37-30-32-39(33-31-37)43-27-17-18-28-44(43)47-51-52-53-55(47)49(40-21-11-6-12-22-40,41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-28,30-33H,3-4,29,34-35H2,1-2H3
• InChIKey: DYAOJIFXCJOZDY-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 78.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 10509161) is 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)n(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

The InChIKey is DYAOJIFXCJOZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N6O/c1-3-4-29-46-45(48(56)54(36(2)50-46)35-38-19-9-5-10-20-38)34-37-30-32-39(33-31-37)43-27-17-18-28-44(43)47-51-52-53-55(47)49(40-21-11-6-12-22-40,41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-28,30-33H,3-4,29,34-35H2,1-2H3.

What are the key properties of 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?

3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 732.93 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 10509161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).