2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

C20H15Cl2F2N3O2S — CID 135871151

IUPAC2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C20H15Cl2F2N3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-15(23)16(24)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyFGWDGXOUDRXXCO-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.98
Rot. Bonds6

About 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 135871151) has the molecular formula C20H15Cl2F2N3O2S and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID135871151
Molecular FormulaC20H15Cl2F2N3O2S
Molecular Weight470.33 g/mol
Exact Mass469.02
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C20H15Cl2F2N3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-15(23)16(24)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyFGWDGXOUDRXXCO-UHFFFAOYSA-N
XLogP4.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 135871151) is 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(F)c(F)c2)[nH]c1=O.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is FGWDGXOUDRXXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-15(23)16(24)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 470.33 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 135871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).