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

C20H30F2N4O4S — CID 144847347

IUPAC4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN(CC(C)CC(=O)O)CC(C)(F)F)N1
InChIInChI=1S/C20H30F2N4O4S/c1-6-30-19(29)14-9-24-17(18(23-5)31-7-2)25-15(14)11-26(12-20(4,21)22)10-13(3)8-16(27)28/h7,13H,2,6,8-12H2,1,3-5H3,(H,24,25)(H,27,28)/b23-18-
InChIKeyQRGKVMYUSQGXLU-NKFKGCMQSA-N
MW460.55 g/mol
LogP2.78
Rot. Bonds12

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

4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid (PubChem CID 144847347) has the molecular formula C20H30F2N4O4S and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
PubChem CID144847347
Molecular FormulaC20H30F2N4O4S
Molecular Weight460.55 g/mol
Exact Mass460.20
IUPAC Name4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN(CC(C)CC(=O)O)CC(C)(F)F)N1
InChIInChI=1S/C20H30F2N4O4S/c1-6-30-19(29)14-9-24-17(18(23-5)31-7-2)25-15(14)11-26(12-20(4,21)22)10-13(3)8-16(27)28/h7,13H,2,6,8-12H2,1,3-5H3,(H,24,25)(H,27,28)/b23-18-
InChIKeyQRGKVMYUSQGXLU-NKFKGCMQSA-N
XLogP2.78
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.78
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 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid (CID 144847347) is 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN(CC(C)CC(=O)O)CC(C)(F)F)N1.
What is the InChIKey of 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
The InChIKey is QRGKVMYUSQGXLU-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H30F2N4O4S/c1-6-30-19(29)14-9-24-17(18(23-5)31-7-2)25-15(14)11-26(12-20(4,21)22)10-13(3)8-16(27)28/h7,13H,2,6,8-12H2,1,3-5H3,(H,24,25)(H,27,28)/b23-18-.
What are the key properties of 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid?
4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid has a molecular weight of 460.55 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoropropyl-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 144847347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).