4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C22H20F2N2O2S — CID 135797266

About 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797266) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
• PubChem CID: 135797266
• Molecular Formula: C22H20F2N2O2S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.12
• IUPAC Name: 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
• SMILES: COc1ccc(/C=C/CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H20F2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+
• InChIKey: XKNHEYPCGWKLOY-SNAWJCMRSA-N
• XLogP: 4.76
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?

The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135797266) is 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is COc1ccc(/C=C/CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)cc1.

What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?

The InChIKey is XKNHEYPCGWKLOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c1-14-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(14)27)29-12-4-5-15-8-10-16(28-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,25,26,27)/b5-4+.

What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?

4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 414.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).