ethyl 6-oxo-1H-pyrimidine-2-carboxylate

C7H8N2O3 — CID 54150298

IUPACethyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C7H8N2O3/c1-2-12-7(11)6-8-4-3-5(10)9-6/h3-4H,2H2,1H3,(H,8,9,10)
InChIKeyOHGGFLIKLCCZEY-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.05
Rot. Bonds2

About ethyl 6-oxo-1H-pyrimidine-2-carboxylate

ethyl 6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 54150298) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is ethyl 6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID54150298
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Nameethyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C7H8N2O3/c1-2-12-7(11)6-8-4-3-5(10)9-6/h3-4H,2H2,1H3,(H,8,9,10)
InChIKeyOHGGFLIKLCCZEY-UHFFFAOYSA-N
XLogP-0.05
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-oxo-1H-pyrimidine-2-carboxylate (CID 54150298) is ethyl 6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-1H-pyrimidine-2-carboxylate is CCOC(=O)c1nccc(=O)[nH]1.
What is the InChIKey of ethyl 6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is OHGGFLIKLCCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-2-12-7(11)6-8-4-3-5(10)9-6/h3-4H,2H2,1H3,(H,8,9,10).
What are the key properties of ethyl 6-oxo-1H-pyrimidine-2-carboxylate?
ethyl 6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 168.15 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 54150298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).