ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24N2O5 — CID 110844853

IUPACethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N2O5/c1-4-29-22(27)18-19(14(2)3)24-23(28)25-20(18)15-10-12-17(13-11-15)30-21(26)16-8-6-5-7-9-16/h5-14,20H,4H2,1-3H3,(H2,24,25,28)
InChIKeyCGJKQPPZPICPMP-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.73
Rot. Bonds6

About ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844853) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844853
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H24N2O5/c1-4-29-22(27)18-19(14(2)3)24-23(28)25-20(18)15-10-12-17(13-11-15)30-21(26)16-8-6-5-7-9-16/h5-14,20H,4H2,1-3H3,(H2,24,25,28)
InChIKeyCGJKQPPZPICPMP-UHFFFAOYSA-N
XLogP3.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844843
ethyl 4-(4-cyclopentyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843478
ethyl 4-[4-(diethylamino)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843074
ethyl (4R)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596746
ethyl 4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3424451
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
ethyl 4-[2-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843104
ethyl 6-ethyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845643
ethyl (4R)-4-[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27088197
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844853) is ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CGJKQPPZPICPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-29-22(27)18-19(14(2)3)24-23(28)25-20(18)15-10-12-17(13-11-15)30-21(26)16-8-6-5-7-9-16/h5-14,20H,4H2,1-3H3,(H2,24,25,28).
What are the key properties of ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).