ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H28ClN3O6 — CID 55459463

IUPACethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C(NC(C)=O)C2CCCC2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O6/c1-3-32-21(29)18-17(26-23(31)27-19(18)15-8-10-16(24)11-9-15)12-33-22(30)20(25-13(2)28)14-6-4-5-7-14/h8-11,14,19-20H,3-7,12H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKeyISBTVVDIAGSIAE-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.75
Rot. Bonds8

About ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55459463) has the molecular formula C23H28ClN3O6 and a molecular weight of 477.95 g/mol. Its IUPAC name is ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55459463
Molecular FormulaC23H28ClN3O6
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Nameethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C(NC(C)=O)C2CCCC2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O6/c1-3-32-21(29)18-17(26-23(31)27-19(18)15-8-10-16(24)11-9-15)12-33-22(30)20(25-13(2)28)14-6-4-5-7-14/h8-11,14,19-20H,3-7,12H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKeyISBTVVDIAGSIAE-UHFFFAOYSA-N
XLogP2.75
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55528706
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41137399
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
[4-(4-chlorophenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 46675731
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55459463) is ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C(NC(C)=O)C2CCCC2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ISBTVVDIAGSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O6/c1-3-32-21(29)18-17(26-23(31)27-19(18)15-8-10-16(24)11-9-15)12-33-22(30)20(25-13(2)28)14-6-4-5-7-14/h8-11,14,19-20H,3-7,12H2,1-2H3,(H,25,28)(H2,26,27,31).
What are the key properties of ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-acetamido-2-cyclopentylacetyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55459463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).