ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H27N3O7 — CID 11919075

IUPACethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H27N3O7/c1-3-13-16(19(27)29-4-2)14(22-20(28)21-13)10-30-15(24)9-23-17(25)11-7-5-6-8-12(11)18(23)26/h11-13H,3-10H2,1-2H3,(H2,21,22,28)/t11-,12-,13+/m0/s1
InChIKeyOEIQGQZKKYGKHC-RWMBFGLXSA-N
MW421.45 g/mol
LogP0.61
Rot. Bonds7

About ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11919075) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11919075
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Nameethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H27N3O7/c1-3-13-16(19(27)29-4-2)14(22-20(28)21-13)10-30-15(24)9-23-17(25)11-7-5-6-8-12(11)18(23)26/h11-13H,3-10H2,1-2H3,(H2,21,22,28)/t11-,12-,13+/m0/s1
InChIKeyOEIQGQZKKYGKHC-RWMBFGLXSA-N
XLogP0.61
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-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 (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7788639
ethyl (4R)-6-(adamantane-2-carbonyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8519672
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-4-ethyl-2-oxo-6-[(2-piperidin-1-ylsulfonylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40812549
ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8855854
ethyl (4R)-4-ethyl-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31489643
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11919075) is ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OEIQGQZKKYGKHC-RWMBFGLXSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-3-13-16(19(27)29-4-2)14(22-20(28)21-13)10-30-15(24)9-23-17(25)11-7-5-6-8-12(11)18(23)26/h11-13H,3-10H2,1-2H3,(H2,21,22,28)/t11-,12-,13+/m0/s1.
What are the key properties of ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11919075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).