ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H14Br2N2O5S — CID 24980111

IUPACethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)NC1C
InChIInChI=1S/C14H14Br2N2O5S/c1-3-22-13(20)10-6(2)17-14(21)18-8(10)5-23-12(19)9-4-7(15)11(16)24-9/h4,6H,3,5H2,1-2H3,(H2,17,18,21)
InChIKeyZPGYMYXGLGCWRJ-UHFFFAOYSA-N
MW482.15 g/mol
LogP2.95
Rot. Bonds5

About ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24980111) has the molecular formula C14H14Br2N2O5S and a molecular weight of 482.15 g/mol. Its IUPAC name is ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24980111
Molecular FormulaC14H14Br2N2O5S
Molecular Weight482.15 g/mol
Exact Mass479.90
IUPAC Nameethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)NC1C
InChIInChI=1S/C14H14Br2N2O5S/c1-3-22-13(20)10-6(2)17-14(21)18-8(10)5-23-12(19)9-4-7(15)11(16)24-9/h4,6H,3,5H2,1-2H3,(H2,17,18,21)
InChIKeyZPGYMYXGLGCWRJ-UHFFFAOYSA-N
XLogP2.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.15
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-oxo-6-(thiophene-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777891
ethyl 4-methyl-6-[(3-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25162193
ethyl 4-methyl-6-[(5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17390754
[2-Oxo-2-(pentan-2-ylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
CID 3947443
(5-bromo-2-thienyl)methyl 6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16078530
[2-(2-Methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 4025828
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2403955
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2403956
ethyl (4R)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7146812
ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7146813
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092
ethyl (4R)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801093

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24980111) is ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(Br)c(Br)s2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZPGYMYXGLGCWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O5S/c1-3-22-13(20)10-6(2)17-14(21)18-8(10)5-23-12(19)9-4-7(15)11(16)24-9/h4,6H,3,5H2,1-2H3,(H2,17,18,21).
What are the key properties of ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.15 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24980111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).