methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate

C49H44N6O3S — CID 10533348

About methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate

methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate (PubChem CID 10533348) has the molecular formula C49H44N6O3S and a molecular weight of 797.00 g/mol. Its IUPAC name is methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
• PubChem CID: 10533348
• Molecular Formula: C49H44N6O3S
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.32
• IUPAC Name: methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
• SMILES: CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C49H44N6O3S/c1-4-5-25-44-43(47(56)54(34(2)50-44)33-45-42(30-31-59-45)48(57)58-3)32-35-26-28-36(29-27-35)40-23-15-16-24-41(40)46-51-52-53-55(46)49(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-24,26-31H,4-5,25,32-33H2,1-3H3
• InChIKey: FCYCTTLPHDTQTI-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 104.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.00
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate (CID 10533348) is methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate is CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is FCYCTTLPHDTQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N6O3S/c1-4-5-25-44-43(47(56)54(34(2)50-44)33-45-42(30-31-59-45)48(57)58-3)32-35-26-28-36(29-27-35)40-23-15-16-24-41(40)46-51-52-53-55(46)49(37-17-9-6-10-18-37,38-19-11-7-12-20-38)39-21-13-8-14-22-39/h6-24,26-31H,4-5,25,32-33H2,1-3H3.

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

methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate has a molecular weight of 797.00 g/mol, XLogP of 9.54, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 10533348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).