ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H29N3O6 — CID 42976442

IUPACethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)NC(=O)NC1CC
InChIInChI=1S/C26H29N3O6/c1-3-19-23(25(32)34-4-2)21(29-26(33)28-19)16-35-22(30)15-20(17-11-7-5-8-12-17)27-24(31)18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,27,31)(H2,28,29,33)
InChIKeyXPJGPWXHSVEXIH-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.00
Rot. Bonds10

About ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42976442) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42976442
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Nameethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)NC(=O)NC1CC
InChIInChI=1S/C26H29N3O6/c1-3-19-23(25(32)34-4-2)21(29-26(33)28-19)16-35-22(30)15-20(17-11-7-5-8-12-17)27-24(31)18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,27,31)(H2,28,29,33)
InChIKeyXPJGPWXHSVEXIH-UHFFFAOYSA-N
XLogP3.00
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
CID 167885963
ethyl 6-(3-benzamidobutanoyloxymethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46819521
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
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-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8524302
ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7788639
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8657531
ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8855854
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4S)-4-ethyl-6-[[2-(3-fluorophenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8590414

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42976442) is ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)NC(=O)NC1CC.
What is the InChIKey of ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XPJGPWXHSVEXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-3-19-23(25(32)34-4-2)21(29-26(33)28-19)16-35-22(30)15-20(17-11-7-5-8-12-17)27-24(31)18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,27,31)(H2,28,29,33).
What are the key properties of ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42976442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).