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

C13H12N2O3 — CID 657593

IUPACethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
InChIKeyJSIHCFJCICVJHJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.61
Rot. Bonds3

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

ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (PubChem CID 657593) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
PubChem CID657593
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
InChIKeyJSIHCFJCICVJHJ-UHFFFAOYSA-N
XLogP1.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-benzyl-4-hydroxy-5-pyrimidinecarboxylate
CID 2967131
2-(P-Tolyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 136219324
methyl 6-methylsulfonyl-4-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
CID 135401347
Methyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2774916
Ethyl 7-hydroxy-3-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 764175
1,6-Dihydro-6-oxo-2-phenyl-5-pyrimidinecarboxylic acid
CID 817776
Ethyl 7-hydroxy-5-phenylpyrazolo[1,5-A]pyrimidine-3-carboxylate
CID 2816398
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 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535810
Ethyl 1,6-Dihydro-6-oxo-2-(2-ethylthiophenyl)-pyrimidine-5-carboxylate
CID 12535811
ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
CID 12535812

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (CID 657593) is ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The InChIKey is JSIHCFJCICVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 657593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).