3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid

C17H18N2O4 — CID 129064950

IUPAC3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ncc(C)c(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-3-23-17(22)13(16(20)21)9-14-18-10-11(2)15(19-14)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,20,21)
InChIKeyKOKFLDWTMJWTAD-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.26
Rot. Bonds6

About 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid

3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid (PubChem CID 129064950) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid
PubChem CID129064950
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ncc(C)c(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-3-23-17(22)13(16(20)21)9-14-18-10-11(2)15(19-14)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,20,21)
InChIKeyKOKFLDWTMJWTAD-UHFFFAOYSA-N
XLogP2.26
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-4-phenylpyrimidin-2-yl)methanol
CID 129064936
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
5-methyl-2-(methylsulfanylmethyl)-4-phenylpyrimidine
CID 129064949
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 2-amino-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)propanoate
CID 170884921
ethyl 5-methyl-6-phenyl-2-propan-2-ylpyridine-3-carboxylate
CID 116533372
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
2,5-dimethyl-4-phenylpyrimidine;ethane
CID 143883358
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
ethyl 2-amino-3-(4-methyl-2-phenylpyrimidin-5-yl)propanoate
CID 170884928

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid (CID 129064950) is 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid is CCOC(=O)C(Cc1ncc(C)c(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid?
The InChIKey is KOKFLDWTMJWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-17(22)13(16(20)21)9-14-18-10-11(2)15(19-14)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid?
3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 129064950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).