ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate

C14H14N2O3 — CID 2967131

IUPACethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)11-9-15-12(16-13(11)17)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,16,17)
InChIKeyWAAOLPYZLDWYBC-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 2967131) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID2967131
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)11-9-15-12(16-13(11)17)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,16,17)
InChIKeyWAAOLPYZLDWYBC-UHFFFAOYSA-N
XLogP1.54
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
CID 657593
Ethyl 2-benzyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 935388
Ethyl 7-hydroxy-3-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 764175
ethyl 2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535796
ethyl 2-(2-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535797
ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
CID 12535812
Ethyl 2-(4-chlorophenyl)-4-hydroxypyrimidine-5-carboxylate
CID 12535814
Ethyl 4-hydroxy-2-(4'-trifluoromethylphenyl)pyrimidine-5-carboxylate
CID 12535815
Ethyl 1,6-Dihydro-6-oxo-2-(2-aminophenyl)-pyrimidine-5-carboxylate
CID 12535823
ethyl 2-[2-(4-fluorophenyl)ethylamino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 89880264
ethyl 2-[2-(3-fluorophenyl)ethylamino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 89880295
Ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate
CID 12535879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 2967131) is ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is WAAOLPYZLDWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-19-14(18)11-9-15-12(16-13(11)17)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2967131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).