diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid

C14H21N3O7 — CID 174947341

IUPACdiethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid
SMILESCCOC(=O)C(NC(C)=O)C(=O)OCC.O=C(O)N1C=CC=NC1
InChIInChI=1S/C9H15NO5.C5H6N2O2/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;8-5(9)7-3-1-2-6-4-7/h7H,4-5H2,1-3H3,(H,10,11);1-3H,4H2,(H,8,9)
InChIKeyDYTDAWZRDXRVQY-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.14
Rot. Bonds5

About diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid

diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid (PubChem CID 174947341) has the molecular formula C14H21N3O7 and a molecular weight of 343.34 g/mol. Its IUPAC name is diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Namediethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid
PubChem CID174947341
Molecular FormulaC14H21N3O7
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Namediethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid
SMILESCCOC(=O)C(NC(C)=O)C(=O)OCC.O=C(O)N1C=CC=NC1
InChIInChI=1S/C9H15NO5.C5H6N2O2/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;8-5(9)7-3-1-2-6-4-7/h7H,4-5H2,1-3H3,(H,10,11);1-3H,4H2,(H,8,9)
InChIKeyDYTDAWZRDXRVQY-UHFFFAOYSA-N
XLogP0.14
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
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-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid?
The IUPAC name of diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid (CID 174947341) is diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid.
What is the SMILES notation for diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid?
The canonical SMILES for diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid is CCOC(=O)C(NC(C)=O)C(=O)OCC.O=C(O)N1C=CC=NC1.
What is the InChIKey of diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid?
The InChIKey is DYTDAWZRDXRVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5.C5H6N2O2/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2;8-5(9)7-3-1-2-6-4-7/h7H,4-5H2,1-3H3,(H,10,11);1-3H,4H2,(H,8,9).
What are the key properties of diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid?
diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamidopropanedioate;2H-pyrimidine-1-carboxylic acid is sourced from PubChem (CID 174947341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).