ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate

C13H12N2O4 — CID 101415224

IUPACethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H12N2O4/c1-2-19-12(17)9-10(8-6-4-3-5-7-8)14-13(18)15-11(9)16/h3-7H,2H2,1H3,(H2,14,15,16,18)
InChIKeyOXYAJLZWTCHTLZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.91
Rot. Bonds3

About ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate

ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate (PubChem CID 101415224) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate
PubChem CID101415224
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Nameethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H12N2O4/c1-2-19-12(17)9-10(8-6-4-3-5-7-8)14-13(18)15-11(9)16/h3-7H,2H2,1H3,(H2,14,15,16,18)
InChIKeyOXYAJLZWTCHTLZ-UHFFFAOYSA-N
XLogP0.91
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-oxo-5-[oxo-(1-phenylethylamino)methyl]-1H-pyridine-3-carboxylic acid ethyl ester
CID 577819
ethyl (E)-3-[4-[(5-methyl-2,4-dioxo-pyrimidin-1-yl)methyl]phenyl]prop-2-enoate
CID 5276669
ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
ethyl 6-methyl-2-oxo-5-[[(1S)-1-phenylethyl]carbamoyl]-1H-pyridine-3-carboxylate
CID 685943
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 12282215
ethyl 4-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 13837924
5-Allyloxymethyl-6-benzyl-1h-pyrimidine-2,4-dione
CID 21588118
ethyl 2-oxo-4,6-diphenyl-1H-pyridine-3-carboxylate
CID 12104680
ethyl 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095908
Ethyl 1-[(2,6-difluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 22507032
ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
CID 56630061
Ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate (CID 101415224) is ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
The InChIKey is OXYAJLZWTCHTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-12(17)9-10(8-6-4-3-5-7-8)14-13(18)15-11(9)16/h3-7H,2H2,1H3,(H2,14,15,16,18).
What are the key properties of ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 101415224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).