4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid

C23H21N5O3 — CID 66692394

IUPAC4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncc(NC(=O)N3CCC(=Cc4ccccn4)CC3)cn2)cc1
InChIInChI=1S/C23H21N5O3/c29-22(30)18-6-4-17(5-7-18)21-25-14-20(15-26-21)27-23(31)28-11-8-16(9-12-28)13-19-3-1-2-10-24-19/h1-7,10,13-15H,8-9,11-12H2,(H,27,31)(H,29,30)
InChIKeyUIPYKJSGHDUMHE-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.95
Rot. Bonds4

About 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid

4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid (PubChem CID 66692394) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid
PubChem CID66692394
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ncc(NC(=O)N3CCC(=Cc4ccccn4)CC3)cn2)cc1
InChIInChI=1S/C23H21N5O3/c29-22(30)18-6-4-17(5-7-18)21-25-14-20(15-26-21)27-23(31)28-11-8-16(9-12-28)13-19-3-1-2-10-24-19/h1-7,10,13-15H,8-9,11-12H2,(H,27,31)(H,29,30)
InChIKeyUIPYKJSGHDUMHE-UHFFFAOYSA-N
XLogP3.95
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
CID 158437458
N-[4-[2-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]-1,3-thiazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 87111091
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
N-[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
CID 87111156
N-[6-(2-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
CID 87110779
3-hydroxy-N-(2-phenylpyrimidin-5-yl)piperidine-1-carboxamide
CID 48739524
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775
N-(4-methylphenyl)-4-oxo-3-phenyl-5-(pyridin-2-ylmethylidene)piperidine-1-carboxamide
CID 68726924
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
4-(bromomethylidene)-N-pyridin-3-ylpiperidine-1-carboxamide
CID 66883942

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid (CID 66692394) is 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid is O=C(O)c1ccc(-c2ncc(NC(=O)N3CCC(=Cc4ccccn4)CC3)cn2)cc1.
What is the InChIKey of 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid?
The InChIKey is UIPYKJSGHDUMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-22(30)18-6-4-17(5-7-18)21-25-14-20(15-26-21)27-23(31)28-11-8-16(9-12-28)13-19-3-1-2-10-24-19/h1-7,10,13-15H,8-9,11-12H2,(H,27,31)(H,29,30).
What are the key properties of 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid?
4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(pyridin-2-ylmethylidene)piperidine-1-carbonyl]amino]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 66692394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).