ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate

C9H12N2O3 — CID 135616682

IUPACethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-3-6-7(9(13)14-4-2)8(12)11-5-10-6/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyZXLYFGZDDVGUIF-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.51
Rot. Bonds3

About ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 135616682) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID135616682
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-3-6-7(9(13)14-4-2)8(12)11-5-10-6/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyZXLYFGZDDVGUIF-UHFFFAOYSA-N
XLogP0.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 135616682) is ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc[nH]c1=O.
What is the InChIKey of ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ZXLYFGZDDVGUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-6-7(9(13)14-4-2)8(12)11-5-10-6/h5H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135616682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).