ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate

C14H14N2O4 — CID 545006

IUPACethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C14H14N2O4/c1-3-20-13(18)10-11(9-7-5-4-6-8-9)15-14(19)16(2)12(10)17/h4-8H,3H2,1-2H3,(H,15,19)
InChIKeyPITLACKUKUNAHX-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.92
Rot. Bonds3

About ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate

ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate (PubChem CID 545006) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate
PubChem CID545006
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)n(C)c1=O
InChIInChI=1S/C14H14N2O4/c1-3-20-13(18)10-11(9-7-5-4-6-8-9)15-14(19)16(2)12(10)17/h4-8H,3H2,1-2H3,(H,15,19)
InChIKeyPITLACKUKUNAHX-UHFFFAOYSA-N
XLogP0.92
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
[2-(benzylamino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100692
ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
3-[(6-Benzyl-5-methyl-2,4-dioxo-pyrimidin-1-yl)methoxy]propyl acetate
CID 392943
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
6-Benzyl-5-(hydroxymethyl)-1-(2-methylallyloxymethyl)pyrimidine-2,4-dione
CID 71590649
Ethyl 3-formyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2768114
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 3,4-dimethyl-2-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095908

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate (CID 545006) is ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(=O)n(C)c1=O.
What is the InChIKey of ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
The InChIKey is PITLACKUKUNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-13(18)10-11(9-7-5-4-6-8-9)15-14(19)16(2)12(10)17/h4-8H,3H2,1-2H3,(H,15,19).
What are the key properties of ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate?
ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).