ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate

C14H14N2O3 — CID 12535879

IUPACethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)n(C)c1=O
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)11-9-15-12(16(2)13(11)17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNPDUCDYGTYMGAE-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.62
Rot. Bonds3

About ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate

ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate (PubChem CID 12535879) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate
PubChem CID12535879
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)n(C)c1=O
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)11-9-15-12(16(2)13(11)17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNPDUCDYGTYMGAE-UHFFFAOYSA-N
XLogP1.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
CID 657593
Ethyl 2-benzyl-4-hydroxy-5-pyrimidinecarboxylate
CID 2967131
1-Benzyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid ethyl ester
CID 651615
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 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 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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate (CID 12535879) is ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)n(C)c1=O.
What is the InChIKey of ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate?
The InChIKey is NPDUCDYGTYMGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-19-14(18)11-9-15-12(16(2)13(11)17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate?
ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 12535879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).