3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid

C21H30F2N4O4S — CID 144847228

IUPAC3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CC(F)(F)CCC2CC(C)C(=O)O)N1
InChIInChI=1S/C21H30F2N4O4S/c1-5-31-20(30)15-10-25-17(18(24-4)32-6-2)26-16(15)11-27-12-21(22,23)8-7-14(27)9-13(3)19(28)29/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,25,26)(H,28,29)/b24-18-
InChIKeyJNXAWTKQKWZTRE-MOHJPFBDSA-N
MW472.56 g/mol
LogP2.92
Rot. Bonds9

About 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid

3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid (PubChem CID 144847228) has the molecular formula C21H30F2N4O4S and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid
PubChem CID144847228
Molecular FormulaC21H30F2N4O4S
Molecular Weight472.56 g/mol
Exact Mass472.20
IUPAC Name3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CC(F)(F)CCC2CC(C)C(=O)O)N1
InChIInChI=1S/C21H30F2N4O4S/c1-5-31-20(30)15-10-25-17(18(24-4)32-6-2)26-16(15)11-27-12-21(22,23)8-7-14(27)9-13(3)19(28)29/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,25,26)(H,28,29)/b24-18-
InChIKeyJNXAWTKQKWZTRE-MOHJPFBDSA-N
XLogP2.92
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid (CID 144847228) is 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CC(F)(F)CCC2CC(C)C(=O)O)N1.
What is the InChIKey of 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid?
The InChIKey is JNXAWTKQKWZTRE-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H30F2N4O4S/c1-5-31-20(30)15-10-25-17(18(24-4)32-6-2)26-16(15)11-27-12-21(22,23)8-7-14(27)9-13(3)19(28)29/h6,13-14H,2,5,7-12H2,1,3-4H3,(H,25,26)(H,28,29)/b24-18-.
What are the key properties of 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid?
3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid has a molecular weight of 472.56 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 144847228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).