ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate

C12H16N2O4 — CID 63898718

IUPACethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C12H16N2O4/c1-4-18-11(16)6-10(15)7-14-9(3)5-8(2)13-12(14)17/h5H,4,6-7H2,1-3H3
InChIKeyLJSDNQNLOAVJNV-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.38
Rot. Bonds5

About ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate

ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate (PubChem CID 63898718) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate
PubChem CID63898718
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1c(C)cc(C)nc1=O
InChIInChI=1S/C12H16N2O4/c1-4-18-11(16)6-10(15)7-14-9(3)5-8(2)13-12(14)17/h5H,4,6-7H2,1-3H3
InChIKeyLJSDNQNLOAVJNV-UHFFFAOYSA-N
XLogP0.38
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.38
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-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate (CID 63898718) is ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1c(C)cc(C)nc1=O.
What is the InChIKey of ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate?
The InChIKey is LJSDNQNLOAVJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-18-11(16)6-10(15)7-14-9(3)5-8(2)13-12(14)17/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate?
ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate has a molecular weight of 252.27 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 63898718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).