[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C28H22FN3O8 — CID 98369174

IUPAC[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@H]1c1ccc(C)o1
InChIInChI=1S/C28H22FN3O8/c1-3-38-27(36)22-20(30-28(37)31-23(22)21-11-4-14(2)40-21)13-39-26(35)15-5-10-18-19(12-15)25(34)32(24(18)33)17-8-6-16(29)7-9-17/h4-12,23H,3,13H2,1-2H3,(H2,30,31,37)/t23-/m0/s1
InChIKeyAKZGXDCZEJUKND-QHCPKHFHSA-N
MW547.50 g/mol
LogP3.56
Rot. Bonds7

About [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 98369174) has the molecular formula C28H22FN3O8 and a molecular weight of 547.50 g/mol. Its IUPAC name is [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID98369174
Molecular FormulaC28H22FN3O8
Molecular Weight547.50 g/mol
Exact Mass547.14
IUPAC Name[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@H]1c1ccc(C)o1
InChIInChI=1S/C28H22FN3O8/c1-3-38-27(36)22-20(30-28(37)31-23(22)21-11-4-14(2)40-21)13-39-26(35)15-5-10-18-19(12-15)25(34)32(24(18)33)17-8-6-16(29)7-9-17/h4-12,23H,3,13H2,1-2H3,(H2,30,31,37)/t23-/m0/s1
InChIKeyAKZGXDCZEJUKND-QHCPKHFHSA-N
XLogP3.56
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42952224
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053137
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl (4R)-6-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25474592
ethyl (4S)-4-(5-methylfuran-2-yl)-2-oxo-6-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39042009
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 98369174) is [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)NC(=O)N[C@H]1c1ccc(C)o1.
What is the InChIKey of [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AKZGXDCZEJUKND-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22FN3O8/c1-3-38-27(36)22-20(30-28(37)31-23(22)21-11-4-14(2)40-21)13-39-26(35)15-5-10-18-19(12-15)25(34)32(24(18)33)17-8-6-16(29)7-9-17/h4-12,23H,3,13H2,1-2H3,(H2,30,31,37)/t23-/m0/s1.
What are the key properties of [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 547.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 98369174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).