ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate

C11H14N2O4 — CID 63898911

IUPACethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc(C)cc1=O
InChIInChI=1S/C11H14N2O4/c1-3-17-11(16)5-9(14)6-13-7-12-8(2)4-10(13)15/h4,7H,3,5-6H2,1-2H3
InChIKeyJYABQXSSJAYWAZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.07
Rot. Bonds5

About ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate

ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate (PubChem CID 63898911) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
PubChem CID63898911
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1cnc(C)cc1=O
InChIInChI=1S/C11H14N2O4/c1-3-17-11(16)5-9(14)6-13-7-12-8(2)4-10(13)15/h4,7H,3,5-6H2,1-2H3
InChIKeyJYABQXSSJAYWAZ-UHFFFAOYSA-N
XLogP0.07
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate (CID 63898911) is ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1cnc(C)cc1=O.
What is the InChIKey of ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The InChIKey is JYABQXSSJAYWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-17-11(16)5-9(14)6-13-7-12-8(2)4-10(13)15/h4,7H,3,5-6H2,1-2H3.
What are the key properties of ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate has a molecular weight of 238.24 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63898911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).