ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate

C11H14N2O4 — CID 65328605

IUPACethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCO2)[nH]c1=O
InChIInChI=1S/C11H14N2O4/c1-2-16-11(15)7-6-12-9(13-10(7)14)8-4-3-5-17-8/h6,8H,2-5H2,1H3,(H,12,13,14)
InChIKeyCYRSXEBAWLWJSP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.80
Rot. Bonds3

About ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 65328605) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID65328605
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CCCO2)[nH]c1=O
InChIInChI=1S/C11H14N2O4/c1-2-16-11(15)7-6-12-9(13-10(7)14)8-4-3-5-17-8/h6,8H,2-5H2,1H3,(H,12,13,14)
InChIKeyCYRSXEBAWLWJSP-UHFFFAOYSA-N
XLogP0.80
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate (CID 65328605) is ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CCCO2)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is CYRSXEBAWLWJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-16-11(15)7-6-12-9(13-10(7)14)8-4-3-5-17-8/h6,8H,2-5H2,1H3,(H,12,13,14).
What are the key properties of ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 65328605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).