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

C21H30F2N4O5S — CID 144930152

IUPAC5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCO[C@H](CCC(F)(F)CC(=O)O)C2)N1
InChIInChI=1S/C21H30F2N4O5S/c1-4-31-20(30)15-11-25-18(19(24-3)33-5-2)26-16(15)13-27-8-9-32-14(12-27)6-7-21(22,23)10-17(28)29/h5,14H,2,4,6-13H2,1,3H3,(H,25,26)(H,28,29)/b24-19-/t14-/m1/s1
InChIKeyWJVVDFJTBPLGSY-QSUUMFCUSA-N
MW488.56 g/mol
LogP2.30
Rot. Bonds11

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

5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid (PubChem CID 144930152) has the molecular formula C21H30F2N4O5S and a molecular weight of 488.56 g/mol. Its IUPAC name is 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid.

Molecular Properties

Compound Name5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid
PubChem CID144930152
Molecular FormulaC21H30F2N4O5S
Molecular Weight488.56 g/mol
Exact Mass488.19
IUPAC Name5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCO[C@H](CCC(F)(F)CC(=O)O)C2)N1
InChIInChI=1S/C21H30F2N4O5S/c1-4-31-20(30)15-11-25-18(19(24-3)33-5-2)26-16(15)13-27-8-9-32-14(12-27)6-7-21(22,23)10-17(28)29/h5,14H,2,4,6-13H2,1,3H3,(H,25,26)(H,28,29)/b24-19-/t14-/m1/s1
InChIKeyWJVVDFJTBPLGSY-QSUUMFCUSA-N
XLogP2.30
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid?
The IUPAC name of 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid (CID 144930152) is 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid.
What is the SMILES notation for 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid?
The canonical SMILES for 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCO[C@H](CCC(F)(F)CC(=O)O)C2)N1.
What is the InChIKey of 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid?
The InChIKey is WJVVDFJTBPLGSY-QSUUMFCUSA-N. The full InChI is InChI=1S/C21H30F2N4O5S/c1-4-31-20(30)15-11-25-18(19(24-3)33-5-2)26-16(15)13-27-8-9-32-14(12-27)6-7-21(22,23)10-17(28)29/h5,14H,2,4,6-13H2,1,3H3,(H,25,26)(H,28,29)/b24-19-/t14-/m1/s1.
What are the key properties of 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid?
5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid has a molecular weight of 488.56 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid is sourced from PubChem (CID 144930152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).