ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate

C13H11ClN2O3 — CID 12535814

IUPACethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H11ClN2O3/c1-2-19-13(18)10-7-15-11(16-12(10)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyQRCGEXTZQXTKPB-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 12535814) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID12535814
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Nameethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H11ClN2O3/c1-2-19-13(18)10-7-15-11(16-12(10)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyQRCGEXTZQXTKPB-UHFFFAOYSA-N
XLogP2.27
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.27
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-4-hydroxy-5-pyrimidinecarboxylate
CID 2967131
2-(4-Chlorophenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741844
1-[(4-Chlorophenyl)methyl]-2-imino-5-oxo-3-dipyrido[1,2-d:3'',4''-f]pyrimidinecarboxylic acid ethyl ester
CID 666470
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 4-hydroxy-2-(4'-trifluoromethylphenyl)pyrimidine-5-carboxylate
CID 12535815
2-(2-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535838
2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 12535857
Ethyl 2-((4-chlorophenethyl)amino)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 72192372
ethyl 2-[(3,4-dichlorophenyl)methylamino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 89880267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate (CID 12535814) is ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is QRCGEXTZQXTKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-2-19-13(18)10-7-15-11(16-12(10)17)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 278.70 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).