5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol

C38H36BClF2N4O8 — CID 159366322

About 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol

5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol (PubChem CID 159366322) has the molecular formula C38H36BClF2N4O8 and a molecular weight of 760.99 g/mol. Its IUPAC name is 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
• PubChem CID: 159366322
• Molecular Formula: C38H36BClF2N4O8
• Molecular Weight: 760.99 g/mol
• Exact Mass: 760.23
• IUPAC Name: 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol
• SMILES: COc1cc(F)ccc1B(O)O.COc1ccc(Cc2cc(-c3ccc(F)cc3OC)ncn2)cc1O.COc1ccc(Cc2cc(Cl)ncn2)cc1O
• InChI: InChI=1S/C19H17FN2O3.C12H11ClN2O2.C7H8BFO3/c1-24-18-6-3-12(8-17(18)23)7-14-10-16(22-11-21-14)15-5-4-13(20)9-19(15)25-2;1-17-11-3-2-8(5-10(11)16)4-9-6-12(13)15-7-14-9;1-12-7-4-5(9)2-3-6(7)8(10)11/h3-6,8-11,23H,7H2,1-2H3;2-3,5-7,16H,4H2,1H3;2-4,10-11H,1H3
• InChIKey: LJEDHAYOIIGIBC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 169.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol?

The IUPAC name of 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol (CID 159366322) is 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol.

What is the SMILES notation for 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol?

The canonical SMILES for 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol is COc1cc(F)ccc1B(O)O.COc1ccc(Cc2cc(-c3ccc(F)cc3OC)ncn2)cc1O.COc1ccc(Cc2cc(Cl)ncn2)cc1O.

What is the InChIKey of 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol?

The InChIKey is LJEDHAYOIIGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3.C12H11ClN2O2.C7H8BFO3/c1-24-18-6-3-12(8-17(18)23)7-14-10-16(22-11-21-14)15-5-4-13(20)9-19(15)25-2;1-17-11-3-2-8(5-10(11)16)4-9-6-12(13)15-7-14-9;1-12-7-4-5(9)2-3-6(7)8(10)11/h3-6,8-11,23H,7H2,1-2H3;2-3,5-7,16H,4H2,1H3;2-4,10-11H,1H3.

What are the key properties of 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol?

5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol has a molecular weight of 760.99 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloropyrimidin-4-yl)methyl]-2-methoxyphenol;(4-fluoro-2-methoxyphenyl)boronic acid;5-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 159366322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).