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

C22H24N2O8 — CID 27890742

IUPACethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H24N2O8/c1-4-30-21(26)19-14(23-22(27)24-20(19)16-6-5-9-31-16)12-32-18(25)11-13-7-8-15(28-2)17(10-13)29-3/h5-10,20H,4,11-12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyMCFMNHGOPHOPFL-HXUWFJFHSA-N
MW444.44 g/mol
LogP2.25
Rot. Bonds9

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

ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 27890742) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID27890742
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Nameethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C22H24N2O8/c1-4-30-21(26)19-14(23-22(27)24-20(19)16-6-5-9-31-16)12-32-18(25)11-13-7-8-15(28-2)17(10-13)29-3/h5-10,20H,4,11-12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1
InChIKeyMCFMNHGOPHOPFL-HXUWFJFHSA-N
XLogP2.25
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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)-2-oxo-6-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55460322
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-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46605861
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249
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 4-(furan-2-yl)-6-[3-(1H-indol-3-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606289
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 (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 27890742) is ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2ccc(OC)c(OC)c2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MCFMNHGOPHOPFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-4-30-21(26)19-14(23-22(27)24-20(19)16-6-5-9-31-16)12-32-18(25)11-13-7-8-15(28-2)17(10-13)29-3/h5-10,20H,4,11-12H2,1-3H3,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27890742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).