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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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).