ethyl 3-oxo-3-pyrimidin-4-ylpropanoate

C9H10N2O3 — CID 11961458

IUPACethyl 3-oxo-3-pyrimidin-4-ylpropanoate
SMILESCCOC(=O)CC(=O)c1ccncn1
InChIInChI=1S/C9H10N2O3/c1-2-14-9(13)5-8(12)7-3-4-10-6-11-7/h3-4,6H,2,5H2,1H3
InChIKeyIGRUUQSUGJLZCM-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.61
Rot. Bonds4

About ethyl 3-oxo-3-pyrimidin-4-ylpropanoate

ethyl 3-oxo-3-pyrimidin-4-ylpropanoate (PubChem CID 11961458) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is ethyl 3-oxo-3-pyrimidin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-pyrimidin-4-ylpropanoate
PubChem CID11961458
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Nameethyl 3-oxo-3-pyrimidin-4-ylpropanoate
SMILESCCOC(=O)CC(=O)c1ccncn1
InChIInChI=1S/C9H10N2O3/c1-2-14-9(13)5-8(12)7-3-4-10-6-11-7/h3-4,6H,2,5H2,1H3
InChIKeyIGRUUQSUGJLZCM-UHFFFAOYSA-N
XLogP0.61
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-oxo-3-pyrimidin-4-ylpropanoate?
The IUPAC name of ethyl 3-oxo-3-pyrimidin-4-ylpropanoate (CID 11961458) is ethyl 3-oxo-3-pyrimidin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-oxo-3-pyrimidin-4-ylpropanoate?
The canonical SMILES for ethyl 3-oxo-3-pyrimidin-4-ylpropanoate is CCOC(=O)CC(=O)c1ccncn1.
What is the InChIKey of ethyl 3-oxo-3-pyrimidin-4-ylpropanoate?
The InChIKey is IGRUUQSUGJLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-2-14-9(13)5-8(12)7-3-4-10-6-11-7/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 3-oxo-3-pyrimidin-4-ylpropanoate?
ethyl 3-oxo-3-pyrimidin-4-ylpropanoate has a molecular weight of 194.19 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-pyrimidin-4-ylpropanoate is sourced from PubChem (CID 11961458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).