ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23N3O7 — CID 46667164

IUPACethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCNC(=O)c2ccco2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C22H23N3O7/c1-2-30-21(28)18-15(24-22(29)25-19(18)14-7-4-3-5-8-14)13-32-17(26)10-11-23-20(27)16-9-6-12-31-16/h3-9,12,19H,2,10-11,13H2,1H3,(H,23,27)(H2,24,25,29)
InChIKeyLEDSBEUPOIOYCM-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.81
Rot. Bonds9

About ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46667164) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46667164
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Nameethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCNC(=O)c2ccco2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C22H23N3O7/c1-2-30-21(28)18-15(24-22(29)25-19(18)14-7-4-3-5-8-14)13-32-17(26)10-11-23-20(27)16-9-6-12-31-16/h3-9,12,19H,2,10-11,13H2,1H3,(H,23,27)(H2,24,25,29)
InChIKeyLEDSBEUPOIOYCM-UHFFFAOYSA-N
XLogP1.81
TPSA135.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[[2-(furan-2-carbonylamino)acetyl]oxymethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43053168
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190192
ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55327175
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46602781
ethyl (4S)-6-[(2-methoxyethylamino)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665233
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55443173

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46667164) is ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCNC(=O)c2ccco2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LEDSBEUPOIOYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-2-30-21(28)18-15(24-22(29)25-19(18)14-7-4-3-5-8-14)13-32-17(26)10-11-23-20(27)16-9-6-12-31-16/h3-9,12,19H,2,10-11,13H2,1H3,(H,23,27)(H2,24,25,29).
What are the key properties of ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).