ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H16BrClN2O5 — CID 60609249

IUPACethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(Cl)cc2Br)NC(=O)NC1c1ccco1
InChIInChI=1S/C18H16BrClN2O5/c1-2-25-17(23)15-12(9-27-13-6-5-10(20)8-11(13)19)21-18(24)22-16(15)14-4-3-7-26-14/h3-8,16H,2,9H2,1H3,(H2,21,22,24)
InChIKeyXXBOPMFCLVISCJ-UHFFFAOYSA-N
MW455.69 g/mol
LogP3.95
Rot. Bonds6

About ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 60609249) has the molecular formula C18H16BrClN2O5 and a molecular weight of 455.69 g/mol. Its IUPAC name is ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID60609249
Molecular FormulaC18H16BrClN2O5
Molecular Weight455.69 g/mol
Exact Mass453.99
IUPAC Nameethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(Cl)cc2Br)NC(=O)NC1c1ccco1
InChIInChI=1S/C18H16BrClN2O5/c1-2-25-17(23)15-12(9-27-13-6-5-10(20)8-11(13)19)21-18(24)22-16(15)14-4-3-7-26-14/h3-8,16H,2,9H2,1H3,(H2,21,22,24)
InChIKeyXXBOPMFCLVISCJ-UHFFFAOYSA-N
XLogP3.95
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768
ethyl (4R)-6-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27866583
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 6-[(5,6-dichloro-1,3-dioxoisoindol-2-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607355
ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27890742
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55730036
ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35115305
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46609077
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 60609249) is ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(Cl)cc2Br)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XXBOPMFCLVISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O5/c1-2-25-17(23)15-12(9-27-13-6-5-10(20)8-11(13)19)21-18(24)22-16(15)14-4-3-7-26-14/h3-8,16H,2,9H2,1H3,(H2,21,22,24).
What are the key properties of ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 455.69 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 60609249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).