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

C24H21N3O7 — CID 35189133

IUPACethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)NC(=O)NC1
InChIInChI=1S/C24H21N3O7/c1-2-33-23(31)18-11-25-24(32)26-19(18)13-34-22(30)15-9-7-14(8-10-15)12-27-20(28)16-5-3-4-6-17(16)21(27)29/h3-10H,2,11-13H2,1H3,(H2,25,26,32)
InChIKeyIPIUVWXUQXZTDU-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.77
Rot. Bonds7

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

ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 35189133) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID35189133
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Nameethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)NC(=O)NC1
InChIInChI=1S/C24H21N3O7/c1-2-33-23(31)18-11-25-24(32)26-19(18)13-34-22(30)15-9-7-14(8-10-15)12-27-20(28)16-5-3-4-6-17(16)21(27)29/h3-10H,2,11-13H2,1H3,(H2,25,26,32)
InChIKeyIPIUVWXUQXZTDU-UHFFFAOYSA-N
XLogP1.77
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
diethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603476
ethyl 6-[4-[(4-chlorobenzoyl)amino]butanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27011370
ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22109614
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566
ethyl 2-oxo-6-[(2,3,4-trimethoxybenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27912503
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
ethyl 6-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33496326
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 167937916

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 35189133) is ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IPIUVWXUQXZTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-2-33-23(31)18-11-25-24(32)26-19(18)13-34-22(30)15-9-7-14(8-10-15)12-27-20(28)16-5-3-4-6-17(16)21(27)29/h3-10H,2,11-13H2,1H3,(H2,25,26,32).
What are the key properties of ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 35189133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).