ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate

C17H18N2O3 — CID 90753917

IUPACethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate
SMILESCCOC(=O)C(=O)Cc1cc(CCc2ccccc2)ncn1
InChIInChI=1S/C17H18N2O3/c1-2-22-17(21)16(20)11-15-10-14(18-12-19-15)9-8-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3
InChIKeyXBAAKTYLPZOGNU-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.94
Rot. Bonds7

About ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate

ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate (PubChem CID 90753917) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate
PubChem CID90753917
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate
SMILESCCOC(=O)C(=O)Cc1cc(CCc2ccccc2)ncn1
InChIInChI=1S/C17H18N2O3/c1-2-22-17(21)16(20)11-15-10-14(18-12-19-15)9-8-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3
InChIKeyXBAAKTYLPZOGNU-UHFFFAOYSA-N
XLogP1.94
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
CID 90719592
ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
CID 91146657
ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
CID 91135890
2-[6-(2-phenylethyl)pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethanone
CID 90901581
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
2-oxo-3-[4-(2-phenylethyl)-2-pyridinyl]propanoic acid
CID 90991624
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
4-bromo-6-(2-phenylethyl)pyrimidine
CID 121205692
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-oxo-3-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]propanoate
CID 174101764
diethyl 5-oxo-2-(2-phenylethylsulfanyl)hex-2-enedioate
CID 54305855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate?
The IUPAC name of ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate (CID 90753917) is ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate?
The canonical SMILES for ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate is CCOC(=O)C(=O)Cc1cc(CCc2ccccc2)ncn1.
What is the InChIKey of ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate?
The InChIKey is XBAAKTYLPZOGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-22-17(21)16(20)11-15-10-14(18-12-19-15)9-8-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3.
What are the key properties of ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate?
ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate has a molecular weight of 298.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate is sourced from PubChem (CID 90753917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).