5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione

C46H43N7O2 — CID 67839633

About 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione

5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione (PubChem CID 67839633) has the molecular formula C46H43N7O2 and a molecular weight of 725.90 g/mol. Its IUPAC name is 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione.

Molecular Properties

• Compound Name: 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione
• PubChem CID: 67839633
• Molecular Formula: C46H43N7O2
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.35
• IUPAC Name: 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione
• SMILES: CCCCc1c(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(=O)nc2n1C(C(C)C)C(=O)N2
• InChI: InChI=1S/C46H43N7O2/c1-4-5-25-40-39(43(54)47-45-48-44(55)41(31(2)3)52(40)45)30-32-26-28-33(29-27-32)37-23-15-16-24-38(37)42-49-50-51-53(42)46(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-24,26-29,31,41H,4-5,25,30H2,1-3H3,(H,47,48,54,55)
• InChIKey: UPZCOXLUYZFZBA-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione?

The IUPAC name of 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione (CID 67839633) is 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione.

What is the SMILES notation for 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione?

The canonical SMILES for 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione is CCCCc1c(Cc2ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(=O)nc2n1C(C(C)C)C(=O)N2.

What is the InChIKey of 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione?

The InChIKey is UPZCOXLUYZFZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N7O2/c1-4-5-25-40-39(43(54)47-45-48-44(55)41(31(2)3)52(40)45)30-32-26-28-33(29-27-32)37-23-15-16-24-38(37)42-49-50-51-53(42)46(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-24,26-29,31,41H,4-5,25,30H2,1-3H3,(H,47,48,54,55).

What are the key properties of 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione?

5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione has a molecular weight of 725.90 g/mol, XLogP of 8.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-propan-2-yl-6-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,3-dihydroimidazo[1,2-a]pyrimidine-2,7-dione is sourced from PubChem (CID 67839633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).