ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20N4O9 — CID 40943624

IUPACethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C20H20N4O9/c1-3-32-19(28)15-10(2)21-20(29)22-12(15)9-33-14(25)7-8-23-17(26)11-5-4-6-13(24(30)31)16(11)18(23)27/h4-6,10H,3,7-9H2,1-2H3,(H2,21,22,29)/t10-/m0/s1
InChIKeyLJAQDVJBOVDABL-JTQLQIEISA-N
MW460.40 g/mol
LogP0.64
Rot. Bonds8

About ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40943624) has the molecular formula C20H20N4O9 and a molecular weight of 460.40 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40943624
Molecular FormulaC20H20N4O9
Molecular Weight460.40 g/mol
Exact Mass460.12
IUPAC Nameethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@H]1C
InChIInChI=1S/C20H20N4O9/c1-3-32-19(28)15-10(2)21-20(29)22-12(15)9-33-14(25)7-8-23-17(26)11-5-4-6-13(24(30)31)16(11)18(23)27/h4-6,10H,3,7-9H2,1-2H3,(H2,21,22,29)/t10-/m0/s1
InChIKeyLJAQDVJBOVDABL-JTQLQIEISA-N
XLogP0.64
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40897792
ethyl (4S)-4-methyl-6-[(2-methyl-3-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7795012
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
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CID 3882456
ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
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CID 5020706
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CID 24687935
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CID 55394557
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
ethyl (4S)-4-(furan-2-yl)-6-[[(2R)-4-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)pentanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290929
ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40943624) is ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LJAQDVJBOVDABL-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20N4O9/c1-3-32-19(28)15-10(2)21-20(29)22-12(15)9-33-14(25)7-8-23-17(26)11-5-4-6-13(24(30)31)16(11)18(23)27/h4-6,10H,3,7-9H2,1-2H3,(H2,21,22,29)/t10-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-6-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40943624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).