diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate

C15H18N2O7 — CID 157116120

IUPACdiethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)C#CC(=O)OCC.CCOC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C8H10O4.C7H8N2O3/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-12-7(11)5-3-6(10)9-4-8-5/h3-4H2,1-2H3;3-4H,2H2,1H3,(H,8,9,10)
InChIKeyAHKRQGBDWQUSDA-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.06
Rot. Bonds4

About diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate

diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 157116120) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namediethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID157116120
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Namediethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)C#CC(=O)OCC.CCOC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C8H10O4.C7H8N2O3/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-12-7(11)5-3-6(10)9-4-8-5/h3-4H2,1-2H3;3-4H,2H2,1H3,(H,8,9,10)
InChIKeyAHKRQGBDWQUSDA-UHFFFAOYSA-N
XLogP0.06
TPSA124.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate (CID 157116120) is diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)C#CC(=O)OCC.CCOC(=O)c1cc(=O)[nH]cn1.
What is the InChIKey of diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is AHKRQGBDWQUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C7H8N2O3/c1-3-11-7(9)5-6-8(10)12-4-2;1-2-12-7(11)5-3-6(10)9-4-8-5/h3-4H2,1-2H3;3-4H,2H2,1H3,(H,8,9,10).
What are the key properties of diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate?
diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 157116120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).