2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol

C42H56N2O4 — CID 137257294

About 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol

2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol (PubChem CID 137257294) has the molecular formula C42H56N2O4 and a molecular weight of 652.92 g/mol. Its IUPAC name is 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol.

Molecular Properties

• Compound Name: 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol
• PubChem CID: 137257294
• Molecular Formula: C42H56N2O4
• Molecular Weight: 652.92 g/mol
• Exact Mass: 652.42
• IUPAC Name: 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol
• SMILES: CCCCCCCCCCCCCOCC(O)COc1ccc(-c2cc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
• InChI: InChI=1S/C42H56N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-23-47-28-34(45)29-48-35-19-22-38(41(46)26-35)40-27-39(36-20-17-30(2)24-32(36)4)43-42(44-40)37-21-18-31(3)25-33(37)5/h17-22,24-27,34,45-46H,6-16,23,28-29H2,1-5H3
• InChIKey: ZBCPKZSHUBRBHN-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.92
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol?

The IUPAC name of 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol (CID 137257294) is 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol.

What is the SMILES notation for 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol?

The canonical SMILES for 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol is CCCCCCCCCCCCCOCC(O)COc1ccc(-c2cc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.

What is the InChIKey of 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol?

The InChIKey is ZBCPKZSHUBRBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-23-47-28-34(45)29-48-35-19-22-38(41(46)26-35)40-27-39(36-20-17-30(2)24-32(36)4)43-42(44-40)37-21-18-31(3)25-33(37)5/h17-22,24-27,34,45-46H,6-16,23,28-29H2,1-5H3.

What are the key properties of 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol?

2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol has a molecular weight of 652.92 g/mol, XLogP of 10.48, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(2,4-dimethylphenyl)pyrimidin-4-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol is sourced from PubChem (CID 137257294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).