diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate

C18H20N2O7 — CID 123807002

IUPACdiethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O7/c1-3-26-16(23)13(17(24)27-4-2)11(10-8-6-5-7-9-10)12-14(21)19-18(25)20-15(12)22/h5-9,11,13H,3-4H2,1-2H3,(H3,19,20,21,22,25)
InChIKeyFBIYHOPIXPKJHB-UHFFFAOYSA-N
MW376.37 g/mol
LogP0.64
Rot. Bonds7

About diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate

diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate (PubChem CID 123807002) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate
PubChem CID123807002
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namediethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C18H20N2O7/c1-3-26-16(23)13(17(24)27-4-2)11(10-8-6-5-7-9-10)12-14(21)19-18(25)20-15(12)22/h5-9,11,13H,3-4H2,1-2H3,(H3,19,20,21,22,25)
InChIKeyFBIYHOPIXPKJHB-UHFFFAOYSA-N
XLogP0.64
TPSA138.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(1S)-3-oxo-1-phenylpentyl]-1H-pyrimidine-2,4-dione
CID 29178161
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
CID 102489421
ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-phenylpropanoate
CID 91972743
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-iodooxy-2-phenylacetate
CID 70900074
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate (CID 123807002) is diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate?
The InChIKey is FBIYHOPIXPKJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-3-26-16(23)13(17(24)27-4-2)11(10-8-6-5-7-9-10)12-14(21)19-18(25)20-15(12)22/h5-9,11,13H,3-4H2,1-2H3,(H3,19,20,21,22,25).
What are the key properties of diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate?
diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate has a molecular weight of 376.37 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate is sourced from PubChem (CID 123807002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).