ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H24N2O6 — CID 8525253

IUPACethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2coc3cc(C)ccc23)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H24N2O6/c1-4-15-19(20(25)27-5-2)16(23-21(26)22-15)11-29-18(24)9-13-10-28-17-8-12(3)6-7-14(13)17/h6-8,10,15H,4-5,9,11H2,1-3H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyPWGULNWYPLSOBH-OAHLLOKOSA-N
MW400.43 g/mol
LogP2.74
Rot. Bonds7

About ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8525253) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8525253
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2coc3cc(C)ccc23)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H24N2O6/c1-4-15-19(20(25)27-5-2)16(23-21(26)22-15)11-29-18(24)9-13-10-28-17-8-12(3)6-7-14(13)17/h6-8,10,15H,4-5,9,11H2,1-3H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyPWGULNWYPLSOBH-OAHLLOKOSA-N
XLogP2.74
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42922428
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl (4R)-4-ethyl-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7960273
ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137
ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7788639
ethyl (4S)-4-ethyl-6-[[2-(3-fluorophenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8590414
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-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8855854
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7132788
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7801092

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8525253) is ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2coc3cc(C)ccc23)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PWGULNWYPLSOBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-15-19(20(25)27-5-2)16(23-21(26)22-15)11-29-18(24)9-13-10-28-17-8-12(3)6-7-14(13)17/h6-8,10,15H,4-5,9,11H2,1-3H3,(H2,22,23,26)/t15-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-6-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8525253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).