2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid

C18H22N4O3 — CID 72895135

IUPAC2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid
SMILESCCOc1ccccc1N1CCN(c2ncncc2CC(=O)O)CC1
InChIInChI=1S/C18H22N4O3/c1-2-25-16-6-4-3-5-15(16)21-7-9-22(10-8-21)18-14(11-17(23)24)12-19-13-20-18/h3-6,12-13H,2,7-11H2,1H3,(H,23,24)
InChIKeyCDFMLSMNBGEKMD-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.83
Rot. Bonds6

About 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid

2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid (PubChem CID 72895135) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid
PubChem CID72895135
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid
SMILESCCOc1ccccc1N1CCN(c2ncncc2CC(=O)O)CC1
InChIInChI=1S/C18H22N4O3/c1-2-25-16-6-4-3-5-15(16)21-7-9-22(10-8-21)18-14(11-17(23)24)12-19-13-20-18/h3-6,12-13H,2,7-11H2,1H3,(H,23,24)
InChIKeyCDFMLSMNBGEKMD-UHFFFAOYSA-N
XLogP1.83
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
4-(5-ethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 166794104
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 8691494
4-[2-(4-methylpiperazin-1-yl)phenoxy]pyrimidine-5-carboxylic acid
CID 175237939
[4-(2-ethoxyphenyl)piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9069026
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
2-[4-(2-ethoxyphenyl)piperazin-1-yl]quinoxaline
CID 33370380
(1S,2R,3R,4S)-3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98462193
[4-(2-ethoxyphenyl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 134062153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid (CID 72895135) is 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid is CCOc1ccccc1N1CCN(c2ncncc2CC(=O)O)CC1.
What is the InChIKey of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid?
The InChIKey is CDFMLSMNBGEKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-25-16-6-4-3-5-15(16)21-7-9-22(10-8-21)18-14(11-17(23)24)12-19-13-20-18/h3-6,12-13H,2,7-11H2,1H3,(H,23,24).
What are the key properties of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid?
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid has a molecular weight of 342.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 72895135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).