2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid

C21H28N2O5 — CID 22137684

IUPAC2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCCc1nc(C)cc(=O)n1CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C21H28N2O5/c1-4-6-19-22-15(3)13-20(24)23(19)11-12-28-17-9-7-16(8-10-17)14-18(21(25)26)27-5-2/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,25,26)
InChIKeyIXYXYWNEIWTNRW-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.62
Rot. Bonds11

About 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 22137684) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
PubChem CID22137684
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCCc1nc(C)cc(=O)n1CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C21H28N2O5/c1-4-6-19-22-15(3)13-20(24)23(19)11-12-28-17-9-7-16(8-10-17)14-18(21(25)26)27-5-2/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,25,26)
InChIKeyIXYXYWNEIWTNRW-UHFFFAOYSA-N
XLogP2.62
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
3-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22137704
calcium (2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 10227805
lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
2-ethoxy-3-[4-[2-[2-methyl-5-[4-(sulfanylmethyl)phenyl]pyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10114122
(2S)-2-ethoxy-3-[4-[2-(1-methyl-7-oxo-3,5-dipropyl-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-6-yl)ethoxy]phenyl]propanoic acid
CID 10183827
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10209861
(2R)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid;1-phenylethanamine
CID 10120466
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid (CID 22137684) is 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid is CCCc1nc(C)cc(=O)n1CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is IXYXYWNEIWTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-6-19-22-15(3)13-20(24)23(19)11-12-28-17-9-7-16(8-10-17)14-18(21(25)26)27-5-2/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,25,26).
What are the key properties of 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 388.46 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22137684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).