ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate

C23H23N3O5S — CID 136687469

IUPACethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(COc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C23H23N3O5S/c1-3-30-22(29)18-11-7-8-12-19(18)25-21(28)15(2)32-23-24-16(13-20(27)26-23)14-31-17-9-5-4-6-10-17/h4-13,15H,3,14H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyVIIYMNLDCMDOLE-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.64
Rot. Bonds9

About ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate

ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate (PubChem CID 136687469) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
PubChem CID136687469
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(COc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C23H23N3O5S/c1-3-30-22(29)18-11-7-8-12-19(18)25-21(28)15(2)32-23-24-16(13-20(27)26-23)14-31-17-9-5-4-6-10-17/h4-13,15H,3,14H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyVIIYMNLDCMDOLE-UHFFFAOYSA-N
XLogP3.64
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687420
N-cyclohexyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687483
methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684826
N-(4-ethoxyphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684356
N-(2,6-dimethylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687368
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate (CID 136687469) is ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(COc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate?
The InChIKey is VIIYMNLDCMDOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-3-30-22(29)18-11-7-8-12-19(18)25-21(28)15(2)32-23-24-16(13-20(27)26-23)14-31-17-9-5-4-6-10-17/h4-13,15H,3,14H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate?
ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate has a molecular weight of 453.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136687469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).