ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate

C23H28N4O5 — CID 10622963

IUPACethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(N2CCCC2)C1Cn1c(=O)c(C)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H28N4O5/c1-3-31-22(29)19-18(21(32-24-19)25-11-7-8-12-25)15-27-20(28)16(2)13-26(23(27)30)14-17-9-5-4-6-10-17/h4-6,9-10,13,18,21H,3,7-8,11-12,14-15H2,1-2H3
InChIKeyJEYJXGAPLIDBQW-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.35
Rot. Bonds7

About ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 10622963) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID10622963
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(N2CCCC2)C1Cn1c(=O)c(C)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H28N4O5/c1-3-31-22(29)19-18(21(32-24-19)25-11-7-8-12-25)15-27-20(28)16(2)13-26(23(27)30)14-17-9-5-4-6-10-17/h4-6,9-10,13,18,21H,3,7-8,11-12,14-15H2,1-2H3
InChIKeyJEYJXGAPLIDBQW-UHFFFAOYSA-N
XLogP1.35
TPSA95.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

1-benzyl-5-methyl-3-[(E)-3-pyrrolidin-1-ylprop-2-enyl]pyrimidine-2,4-dione
CID 10758439
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001
3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
CID 10540108
ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
ethyl 2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]acetate
CID 18415006
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
ethyl 2-(1-benzyl-4,5,6,7-tetrahydroindol-3-yl)acetate
CID 100983044
ethyl 1-benzyl-4-cyclopropylimidazole-2-carboxylate
CID 175214507
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
ethyl 4-[[7-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoate
CID 153408397
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 10622963) is ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(N2CCCC2)C1Cn1c(=O)c(C)cn(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is JEYJXGAPLIDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-3-31-22(29)19-18(21(32-24-19)25-11-7-8-12-25)15-27-20(28)16(2)13-26(23(27)30)14-17-9-5-4-6-10-17/h4-6,9-10,13,18,21H,3,7-8,11-12,14-15H2,1-2H3.
What are the key properties of ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 10622963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).