3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one

C41H31BrN6O2 — CID 67892919

About 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one

3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one (PubChem CID 67892919) has the molecular formula C41H31BrN6O2 and a molecular weight of 719.64 g/mol. Its IUPAC name is 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one
• PubChem CID: 67892919
• Molecular Formula: C41H31BrN6O2
• Molecular Weight: 719.64 g/mol
• Exact Mass: 718.17
• IUPAC Name: 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one
• SMILES: CCc1nccc(=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C41H31BrN6O2/c1-2-36-43-24-22-37(49)47(36)26-34-31-23-25-50-27-35(31)39(42)38(34)32-20-12-13-21-33(32)40-44-46-48(45-40)41(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25,27H,2,26H2,1H3
• InChIKey: MFWKXVLVYMCMPS-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 91.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.64
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
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 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one?

The IUPAC name of 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one (CID 67892919) is 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one.

What is the SMILES notation for 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one?

The canonical SMILES for 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one is CCc1nccc(=O)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one?

The InChIKey is MFWKXVLVYMCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31BrN6O2/c1-2-36-43-24-22-37(49)47(36)26-34-31-23-25-50-27-35(31)39(42)38(34)32-20-12-13-21-33(32)40-44-46-48(45-40)41(28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-25,27H,2,26H2,1H3.

What are the key properties of 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one?

3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one has a molecular weight of 719.64 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethylpyrimidin-4-one is sourced from PubChem (CID 67892919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).