methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate

C43H38ClN7O2 — CID 19792028

About methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate

methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate (PubChem CID 19792028) has the molecular formula C43H38ClN7O2 and a molecular weight of 720.28 g/mol. Its IUPAC name is methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate
• PubChem CID: 19792028
• Molecular Formula: C43H38ClN7O2
• Molecular Weight: 720.28 g/mol
• Exact Mass: 719.28
• IUPAC Name: methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate
• SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1cc(C(=O)OC)nc(Cl)n1
• InChI: InChI=1S/C43H38ClN7O2/c1-3-4-28-50(39-29-38(41(52)53-2)45-42(44)46-39)30-31-24-26-32(27-25-31)36-22-14-15-23-37(36)40-47-48-49-51(40)43(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,29H,3-4,28,30H2,1-2H3
• InChIKey: HYCKBDKRIHBUKF-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 98.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.28
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate?

The IUPAC name of methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate (CID 19792028) is methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate.

What is the SMILES notation for methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate?

The canonical SMILES for methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate is CCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1cc(C(=O)OC)nc(Cl)n1.

What is the InChIKey of methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate?

The InChIKey is HYCKBDKRIHBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClN7O2/c1-3-4-28-50(39-29-38(41(52)53-2)45-42(44)46-39)30-31-24-26-32(27-25-31)36-22-14-15-23-37(36)40-47-48-49-51(40)43(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,29H,3-4,28,30H2,1-2H3.

What are the key properties of methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate?

methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate has a molecular weight of 720.28 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 19792028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).