ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O6 — CID 8524302

IUPACethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2ccccc2OC)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H26N2O6/c1-4-14-18(19(24)27-5-2)15(22-20(25)21-14)12-28-17(23)11-10-13-8-6-7-9-16(13)26-3/h6-9,14H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyHXNPOGPTQYOOPX-AWEZNQCLSA-N
MW390.44 g/mol
LogP2.08
Rot. Bonds9

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

ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8524302) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8524302
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2ccccc2OC)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H26N2O6/c1-4-14-18(19(24)27-5-2)15(22-20(25)21-14)12-28-17(23)11-10-13-8-6-7-9-16(13)26-3/h6-9,14H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-/m0/s1
InChIKeyHXNPOGPTQYOOPX-AWEZNQCLSA-N
XLogP2.08
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7972494
ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7828669
ethyl (4R)-4-ethyl-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7960273
ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8855854
ethyl (4S)-4-ethyl-6-[[2-(3-fluorophenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8590414
ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42922428
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9136909
ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7132788
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8524302) is ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCc2ccccc2OC)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HXNPOGPTQYOOPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-14-18(19(24)27-5-2)15(22-20(25)21-14)12-28-17(23)11-10-13-8-6-7-9-16(13)26-3/h6-9,14H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t14-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).