ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate

C58H56N4O6 — CID 139189321

IUPACethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccccc1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.CCOC(=O)[C@H](Cc1ccccc1)c1ccccc1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/2C29H28N2O3/c2*1-3-34-29(33)26(19-22-14-8-5-9-15-22)23-16-10-11-17-24(23)27-30-20(2)25(28(32)31-27)18-21-12-6-4-7-13-21/h2*4-17,26H,3,18-19H2,1-2H3,(H,30,31,32)/t26-;/m1./s1
InChIKeyRMWKSWOSKPLHSA-UFTMZEDQSA-N
MW905.11 g/mol
LogP10.45
Rot. Bonds16

About ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate

ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate (PubChem CID 139189321) has the molecular formula C58H56N4O6 and a molecular weight of 905.11 g/mol. Its IUPAC name is ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate
PubChem CID139189321
Molecular FormulaC58H56N4O6
Molecular Weight905.11 g/mol
Exact Mass904.42
IUPAC Nameethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccccc1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.CCOC(=O)[C@H](Cc1ccccc1)c1ccccc1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/2C29H28N2O3/c2*1-3-34-29(33)26(19-22-14-8-5-9-15-22)23-16-10-11-17-24(23)27-30-20(2)25(28(32)31-27)18-21-12-6-4-7-13-21/h2*4-17,26H,3,18-19H2,1-2H3,(H,30,31,32)/t26-;/m1./s1
InChIKeyRMWKSWOSKPLHSA-UFTMZEDQSA-N
XLogP10.45
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.11
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate (CID 139189321) is ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1ccccc1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.CCOC(=O)[C@H](Cc1ccccc1)c1ccccc1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate?
The InChIKey is RMWKSWOSKPLHSA-UFTMZEDQSA-N. The full InChI is InChI=1S/2C29H28N2O3/c2*1-3-34-29(33)26(19-22-14-8-5-9-15-22)23-16-10-11-17-24(23)27-30-20(2)25(28(32)31-27)18-21-12-6-4-7-13-21/h2*4-17,26H,3,18-19H2,1-2H3,(H,30,31,32)/t26-;/m1./s1.
What are the key properties of ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate?
ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate has a molecular weight of 905.11 g/mol, XLogP of 10.45, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate is sourced from PubChem (CID 139189321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).