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

C23H18F4N4OS — CID 139479206

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

4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (PubChem CID 139479206) has the molecular formula C23H18F4N4OS and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
• PubChem CID: 139479206
• Molecular Formula: C23H18F4N4OS
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.11
• IUPAC Name: 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
• SMILES: CCc1c(Cc2cc(F)cc(F)c2)nc(SCc2cc(-c3ccc(F)c(F)c3)n[nH]2)[nH]c1=O
• InChI: InChI=1S/C23H18F4N4OS/c1-2-17-21(7-12-5-14(24)9-15(25)6-12)28-23(29-22(17)32)33-11-16-10-20(31-30-16)13-3-4-18(26)19(27)8-13/h3-6,8-10H,2,7,11H2,1H3,(H,30,31)(H,28,29,32)
• InChIKey: IDPIRFHPXOENQR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one (CID 139479206) is 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is CCc1c(Cc2cc(F)cc(F)c2)nc(SCc2cc(-c3ccc(F)c(F)c3)n[nH]2)[nH]c1=O.

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

The InChIKey is IDPIRFHPXOENQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4OS/c1-2-17-21(7-12-5-14(24)9-15(25)6-12)28-23(29-22(17)32)33-11-16-10-20(31-30-16)13-3-4-18(26)19(27)8-13/h3-6,8-10H,2,7,11H2,1H3,(H,30,31)(H,28,29,32).

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

4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 474.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-difluorophenyl)methyl]-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 139479206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).