3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid

C19H22N4O3 — CID 72856458

IUPAC3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCCNc1ncc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)cn1
InChIInChI=1S/C19H22N4O3/c1-2-20-19-21-10-16(11-22-19)17(24)23-8-4-7-15(12-23)13-5-3-6-14(9-13)18(25)26/h3,5-6,9-11,15H,2,4,7-8,12H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyVETHRBWPHJBQHZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.63
Rot. Bonds5

About 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid

3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 72856458) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID72856458
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCCNc1ncc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)cn1
InChIInChI=1S/C19H22N4O3/c1-2-20-19-21-10-16(11-22-19)17(24)23-8-4-7-15(12-23)13-5-3-6-14(9-13)18(25)26/h3,5-6,9-11,15H,2,4,7-8,12H2,1H3,(H,25,26)(H,20,21,22)
InChIKeyVETHRBWPHJBQHZ-UHFFFAOYSA-N
XLogP2.63
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
[2-(ethylamino)pyrimidin-5-yl]-[(3R)-3-(phenoxymethyl)piperidin-1-yl]methanone
CID 97156064
N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 46334239
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
N-cyclopentyl-3-[1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 46333971
N-cyclopentyl-3-[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 92872382
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
N-ethyl-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788874
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72896375

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid (CID 72856458) is 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid is CCNc1ncc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)cn1.
What is the InChIKey of 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is VETHRBWPHJBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-20-19-21-10-16(11-22-19)17(24)23-8-4-7-15(12-23)13-5-3-6-14(9-13)18(25)26/h3,5-6,9-11,15H,2,4,7-8,12H2,1H3,(H,25,26)(H,20,21,22).
What are the key properties of 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid?
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72856458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).