4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C23H20Cl2N4O2S — CID 139479766

About 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 139479766) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
• PubChem CID: 139479766
• Molecular Formula: C23H20Cl2N4O2S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 486.07
• IUPAC Name: 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
• SMILES: CCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O
• InChI: InChI=1S/C23H20Cl2N4O2S/c1-2-16-21(11-17-18(24)4-3-5-19(17)25)26-23(27-22(16)31)32-12-14-10-20(29-28-14)13-6-8-15(30)9-7-13/h3-10,30H,2,11-12H2,1H3,(H,28,29)(H,26,27,31)
• InChIKey: UGOPRQGDLIJFQW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 139479766) is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2cc(-c3ccc(O)cc3)n[nH]2)[nH]c1=O.

What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?

The InChIKey is UGOPRQGDLIJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-2-16-21(11-17-18(24)4-3-5-19(17)25)26-23(27-22(16)31)32-12-14-10-20(29-28-14)13-6-8-15(30)9-7-13/h3-10,30H,2,11-12H2,1H3,(H,28,29)(H,26,27,31).

What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 487.41 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139479766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).