2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine

C28H28F2N4O7 — CID 139604836

About 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine

2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine (PubChem CID 139604836) has the molecular formula C28H28F2N4O7 and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine
• PubChem CID: 139604836
• Molecular Formula: C28H28F2N4O7
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine
• SMILES: COc1cc(OC)nc(Oc2cccc(F)c2CCOCCc2c(F)cccc2Oc2nc(OC)cc(OC)n2)n1
• InChI: InChI=1S/C28H28F2N4O7/c1-35-23-15-24(36-2)32-27(31-23)40-21-9-5-7-19(29)17(21)11-13-39-14-12-18-20(30)8-6-10-22(18)41-28-33-25(37-3)16-26(34-28)38-4/h5-10,15-16H,11-14H2,1-4H3
• InChIKey: OLHMZTRDJPNSRC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine?

The IUPAC name of 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine (CID 139604836) is 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine.

What is the SMILES notation for 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine?

The canonical SMILES for 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(Oc2cccc(F)c2CCOCCc2c(F)cccc2Oc2nc(OC)cc(OC)n2)n1.

What is the InChIKey of 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine?

The InChIKey is OLHMZTRDJPNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O7/c1-35-23-15-24(36-2)32-27(31-23)40-21-9-5-7-19(29)17(21)11-13-39-14-12-18-20(30)8-6-10-22(18)41-28-33-25(37-3)16-26(34-28)38-4/h5-10,15-16H,11-14H2,1-4H3.

What are the key properties of 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine?

2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine has a molecular weight of 570.55 g/mol, XLogP of 4.97, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-fluorophenyl]ethoxy]ethyl]-3-fluorophenoxy]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 139604836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).