(2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate

C45H41N7O4 — CID 19791753

About (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate

(2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate (PubChem CID 19791753) has the molecular formula C45H41N7O4 and a molecular weight of 743.87 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
• PubChem CID: 19791753
• Molecular Formula: C45H41N7O4
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.32
• IUPAC Name: (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
• SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncncc1C(=O)OCC(=O)OC
• InChI: InChI=1S/C45H41N7O4/c1-3-4-28-51(42-40(29-46-32-47-42)44(54)56-31-41(53)55-2)30-33-24-26-34(27-25-33)38-22-14-15-23-39(38)43-48-49-50-52(43)45(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-27,29,32H,3-4,28,30-31H2,1-2H3
• InChIKey: QTOHEICZUONNHL-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 125.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate (CID 19791753) is (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate is CCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncncc1C(=O)OCC(=O)OC.

What is the InChIKey of (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?

The InChIKey is QTOHEICZUONNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N7O4/c1-3-4-28-51(42-40(29-46-32-47-42)44(54)56-31-41(53)55-2)30-33-24-26-34(27-25-33)38-22-14-15-23-39(38)43-48-49-50-52(43)45(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-27,29,32H,3-4,28,30-31H2,1-2H3.

What are the key properties of (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate?

(2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate has a molecular weight of 743.87 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 19791753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).