ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H27F3N4O6 — CID 98419373

IUPACethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)NC(=O)N[C@@H]1C
InChIInChI=1S/C28H27F3N4O6/c1-3-40-26(38)24-16(2)32-27(39)34-21(24)15-41-23(36)12-10-19-25(37)35(14-17-7-5-4-6-8-17)22-11-9-18(28(29,30)31)13-20(22)33-19/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H2,32,34,39)/t16-/m1/s1
InChIKeyYNMMSNVJORGPFL-MRXNPFEDSA-N
MW572.54 g/mol
LogP3.46
Rot. Bonds9

About ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 98419373) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID98419373
Molecular FormulaC28H27F3N4O6
Molecular Weight572.54 g/mol
Exact Mass572.19
IUPAC Nameethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)NC(=O)N[C@@H]1C
InChIInChI=1S/C28H27F3N4O6/c1-3-40-26(38)24-16(2)32-27(39)34-21(24)15-41-23(36)12-10-19-25(37)35(14-17-7-5-4-6-8-17)22-11-9-18(28(29,30)31)13-20(22)33-19/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H2,32,34,39)/t16-/m1/s1
InChIKeyYNMMSNVJORGPFL-MRXNPFEDSA-N
XLogP3.46
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 98419373) is ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)NC(=O)N[C@@H]1C.
What is the InChIKey of ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YNMMSNVJORGPFL-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-3-40-26(38)24-16(2)32-27(39)34-21(24)15-41-23(36)12-10-19-25(37)35(14-17-7-5-4-6-8-17)22-11-9-18(28(29,30)31)13-20(22)33-19/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H2,32,34,39)/t16-/m1/s1.
What are the key properties of ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 572.54 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 98419373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).