ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate

C13H16N2O5 — CID 135468184

IUPACethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)/C=C/c1nc(C(=O)OCC)c(C)c(=O)[nH]1
InChIInChI=1S/C13H16N2O5/c1-4-19-10(16)7-6-9-14-11(13(18)20-5-2)8(3)12(17)15-9/h6-7H,4-5H2,1-3H3,(H,14,15,17)/b7-6+
InChIKeyKQKIPALKDTYKDB-VOTSOKGWSA-N
MW280.28 g/mol
LogP0.83
Rot. Bonds5

About ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135468184) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135468184
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nameethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)/C=C/c1nc(C(=O)OCC)c(C)c(=O)[nH]1
InChIInChI=1S/C13H16N2O5/c1-4-19-10(16)7-6-9-14-11(13(18)20-5-2)8(3)12(17)15-9/h6-7H,4-5H2,1-3H3,(H,14,15,17)/b7-6+
InChIKeyKQKIPALKDTYKDB-VOTSOKGWSA-N
XLogP0.83
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate (CID 135468184) is ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)/C=C/c1nc(C(=O)OCC)c(C)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is KQKIPALKDTYKDB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-4-19-10(16)7-6-9-14-11(13(18)20-5-2)8(3)12(17)15-9/h6-7H,4-5H2,1-3H3,(H,14,15,17)/b7-6+.
What are the key properties of ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135468184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).