ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate

C12H16N2O5 — CID 79375094

IUPACethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1c(OC)nc(C)cc1=O
InChIInChI=1S/C12H16N2O5/c1-4-19-11(17)6-9(15)7-14-10(16)5-8(2)13-12(14)18-3/h5H,4,6-7H2,1-3H3
InChIKeyUBWGHPFEIHKLTR-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.08
Rot. Bonds6

About ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate

ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate (PubChem CID 79375094) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
PubChem CID79375094
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1c(OC)nc(C)cc1=O
InChIInChI=1S/C12H16N2O5/c1-4-19-11(17)6-9(15)7-14-10(16)5-8(2)13-12(14)18-3/h5H,4,6-7H2,1-3H3
InChIKeyUBWGHPFEIHKLTR-UHFFFAOYSA-N
XLogP0.08
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.08
H-Bond Donors ≤ 50
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 ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate (CID 79375094) is ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1c(OC)nc(C)cc1=O.
What is the InChIKey of ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The InChIKey is UBWGHPFEIHKLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-19-11(17)6-9(15)7-14-10(16)5-8(2)13-12(14)18-3/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate has a molecular weight of 268.27 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 79375094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).