1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H22N4O2 — CID 113193987

IUPAC1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCc1ccccc1Nc1nccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C18H22N4O2/c1-2-13-5-3-4-6-15(13)20-18-19-10-7-16(21-18)22-11-8-14(9-12-22)17(23)24/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyDMFKGDKPZZHEHC-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113193987) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113193987
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCc1ccccc1Nc1nccc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C18H22N4O2/c1-2-13-5-3-4-6-15(13)20-18-19-10-7-16(21-18)22-11-8-14(9-12-22)17(23)24/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyDMFKGDKPZZHEHC-UHFFFAOYSA-N
XLogP3.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194000
N-(2-ethylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112901009
N-(2-ethylphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112896577
1-[2-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193887
1-[2-(3-phenylpropylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193957
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309526
1-[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194172
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
CID 112901569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113193987) is 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is CCc1ccccc1Nc1nccc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is DMFKGDKPZZHEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-13-5-3-4-6-15(13)20-18-19-10-7-16(21-18)22-11-8-14(9-12-22)17(23)24/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113193987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).