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

C23H26N2O7 — CID 46605861

IUPACethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCOc2cc(C)ccc2C)NC(=O)NC1c1ccco1
InChIInChI=1S/C23H26N2O7/c1-4-29-22(27)20-16(24-23(28)25-21(20)17-6-5-10-30-17)13-32-19(26)9-11-31-18-12-14(2)7-8-15(18)3/h5-8,10,12,21H,4,9,11,13H2,1-3H3,(H2,24,25,28)
InChIKeyPTRJFBSNWLZLLU-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.08
Rot. Bonds9

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

ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46605861) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46605861
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Nameethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCOc2cc(C)ccc2C)NC(=O)NC1c1ccco1
InChIInChI=1S/C23H26N2O7/c1-4-29-22(27)20-16(24-23(28)25-21(20)17-6-5-10-30-17)13-32-19(26)9-11-31-18-12-14(2)7-8-15(18)3/h5-8,10,12,21H,4,9,11,13H2,1-3H3,(H2,24,25,28)
InChIKeyPTRJFBSNWLZLLU-UHFFFAOYSA-N
XLogP3.08
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(furan-2-yl)-6-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46608748
ethyl 6-[3-(3,4-dimethoxyphenyl)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607095
ethyl 6-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46607760
ethyl 6-[(2-cyclohexylacetyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606970
ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl (4S)-6-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27890742
ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913806
ethyl 4-(furan-2-yl)-6-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55399384
ethyl 4-(furan-2-yl)-6-[3-(1H-indol-3-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606289
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-(4-propanoylphenoxy)acetyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46829165
ethyl 4-(furan-2-yl)-2-oxo-6-[[2-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55578768
ethyl 6-[(2-bromo-4-chlorophenoxy)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 60609249

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46605861) is ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCOc2cc(C)ccc2C)NC(=O)NC1c1ccco1.
What is the InChIKey of ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PTRJFBSNWLZLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-4-29-22(27)20-16(24-23(28)25-21(20)17-6-5-10-30-17)13-32-19(26)9-11-31-18-12-14(2)7-8-15(18)3/h5-8,10,12,21H,4,9,11,13H2,1-3H3,(H2,24,25,28).
What are the key properties of ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46605861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).