2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid

C18H21N3O3 — CID 53214932

IUPAC2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCCOc1ccc(-c2ncc(C(=O)O)c(N3CCCCC3)n2)cc1
InChIInChI=1S/C18H21N3O3/c1-2-24-14-8-6-13(7-9-14)16-19-12-15(18(22)23)17(20-16)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,22,23)
InChIKeyALPHWAYEJIDJCI-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.23
Rot. Bonds5

About 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid

2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 53214932) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID53214932
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCCOc1ccc(-c2ncc(C(=O)O)c(N3CCCCC3)n2)cc1
InChIInChI=1S/C18H21N3O3/c1-2-24-14-8-6-13(7-9-14)16-19-12-15(18(22)23)17(20-16)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,22,23)
InChIKeyALPHWAYEJIDJCI-UHFFFAOYSA-N
XLogP3.23
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669970
2-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 82169279
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 42669991
2-(3,4-dimethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 53214933
2-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 53214897
2-(4-ethoxyphenyl)-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 53215012
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
2-(4-ethoxyphenyl)-4-(propylamino)pyrimidine-5-carboxylic acid
CID 82169174
ethyl 2-pyridin-3-yl-4-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 59517680
2-(4-fluorophenyl)-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214965
ethyl 2-(4-methoxyphenyl)-4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 108773563

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid (CID 53214932) is 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid is CCOc1ccc(-c2ncc(C(=O)O)c(N3CCCCC3)n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is ALPHWAYEJIDJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-24-14-8-6-13(7-9-14)16-19-12-15(18(22)23)17(20-16)21-10-4-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,22,23).
What are the key properties of 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).