ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate

C12H16N2O5 — CID 136500255

IUPACethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCOC2)[nH]c(=O)c1CO
InChIInChI=1S/C12H16N2O5/c1-2-19-12(17)9-8(5-15)11(16)14-10(13-9)7-3-4-18-6-7/h7,15H,2-6H2,1H3,(H,13,14,16)
InChIKeyLWQMGWPDXIZBTE-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.06
Rot. Bonds4

About ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate

ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate (PubChem CID 136500255) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate
PubChem CID136500255
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCOC2)[nH]c(=O)c1CO
InChIInChI=1S/C12H16N2O5/c1-2-19-12(17)9-8(5-15)11(16)14-10(13-9)7-3-4-18-6-7/h7,15H,2-6H2,1H3,(H,13,14,16)
InChIKeyLWQMGWPDXIZBTE-UHFFFAOYSA-N
XLogP-0.06
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate (CID 136500255) is ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(C2CCOC2)[nH]c(=O)c1CO.
What is the InChIKey of ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate?
The InChIKey is LWQMGWPDXIZBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-2-19-12(17)9-8(5-15)11(16)14-10(13-9)7-3-4-18-6-7/h7,15H,2-6H2,1H3,(H,13,14,16).
What are the key properties of ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate?
ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate has a molecular weight of 268.27 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136500255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).