diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate

C19H21N3O6 — CID 101233783

IUPACdiethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cn1ccc(NC(=O)c2ccccc2)nc1=O)C(=O)OCC
InChIInChI=1S/C19H21N3O6/c1-3-27-17(24)14(18(25)28-4-2)12-22-11-10-15(21-19(22)26)20-16(23)13-8-6-5-7-9-13/h5-11,14H,3-4,12H2,1-2H3,(H,20,21,23,26)
InChIKeyMVKSNJLUVNCASJ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.24
Rot. Bonds8

About diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate

diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate (PubChem CID 101233783) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
PubChem CID101233783
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Namediethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cn1ccc(NC(=O)c2ccccc2)nc1=O)C(=O)OCC
InChIInChI=1S/C19H21N3O6/c1-3-27-17(24)14(18(25)28-4-2)12-22-11-10-15(21-19(22)26)20-16(23)13-8-6-5-7-9-13/h5-11,14H,3-4,12H2,1-2H3,(H,20,21,23,26)
InChIKeyMVKSNJLUVNCASJ-UHFFFAOYSA-N
XLogP1.24
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate (CID 101233783) is diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate is CCOC(=O)C(Cn1ccc(NC(=O)c2ccccc2)nc1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate?
The InChIKey is MVKSNJLUVNCASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-3-27-17(24)14(18(25)28-4-2)12-22-11-10-15(21-19(22)26)20-16(23)13-8-6-5-7-9-13/h5-11,14H,3-4,12H2,1-2H3,(H,20,21,23,26).
What are the key properties of diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate?
diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate has a molecular weight of 387.39 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate is sourced from PubChem (CID 101233783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).