ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H19F3N2O6 — CID 55460322

IUPACethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc(C(F)(F)F)cc2)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H19F3N2O6/c1-2-30-19(28)17-14(25-20(29)26-18(17)15-4-3-9-31-15)11-32-16(27)10-12-5-7-13(8-6-12)21(22,23)24/h3-9,18H,2,10-11H2,1H3,(H2,25,26,29)
InChIKeyFLZFZHLRMUBLMI-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.26
Rot. Bonds7

About ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55460322) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55460322
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Nameethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc(C(F)(F)F)cc2)NC(=O)NC1c1ccco1
InChIInChI=1S/C21H19F3N2O6/c1-2-30-19(28)17-14(25-20(29)26-18(17)15-4-3-9-31-15)11-32-16(27)10-12-5-7-13(8-6-12)21(22,23)24/h3-9,18H,2,10-11H2,1H3,(H2,25,26,29)
InChIKeyFLZFZHLRMUBLMI-UHFFFAOYSA-N
XLogP3.26
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
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-[3-(3,4-dimethoxyphenyl)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607095
ethyl 4-(furan-2-yl)-6-[3-(1H-indol-3-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606289
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
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-(4-propanoylphenoxy)acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829165

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55460322) is ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2ccc(C(F)(F)F)cc2)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FLZFZHLRMUBLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-2-30-19(28)17-14(25-20(29)26-18(17)15-4-3-9-31-15)11-32-16(27)10-12-5-7-13(8-6-12)21(22,23)24/h3-9,18H,2,10-11H2,1H3,(H2,25,26,29).
What are the key properties of ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 452.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55460322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).