2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid

C13H12ClN3O2 — CID 43523832

IUPAC2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid
SMILESCC(Nc1cc(C(=O)O)cc(Cl)n1)c1cccnc1
InChIInChI=1S/C13H12ClN3O2/c1-8(9-3-2-4-15-7-9)16-12-6-10(13(18)19)5-11(14)17-12/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyBMCYPMGCNIIDQB-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid

2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid (PubChem CID 43523832) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid
PubChem CID43523832
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid
SMILESCC(Nc1cc(C(=O)O)cc(Cl)n1)c1cccnc1
InChIInChI=1S/C13H12ClN3O2/c1-8(9-3-2-4-15-7-9)16-12-6-10(13(18)19)5-11(14)17-12/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyBMCYPMGCNIIDQB-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-propan-2-yl-N-(1-pyridin-3-ylethyl)pyrimidin-4-amine
CID 80953767
6-chloro-2-methylsulfanyl-N-(1-pyridin-3-ylethyl)pyrimidin-4-amine
CID 80545517
5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 107193997
2-chloro-6-(1-phenylpropylamino)pyridine-4-carboxylic acid
CID 62305582
2-chloro-6-[1-(5-methylthiophen-2-yl)ethylamino]pyridine-4-carboxylic acid
CID 61477326
5-amino-6-(1-pyridin-3-ylethylamino)pyridine-3-carboxylic acid
CID 81439571
methyl 6-(1-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66457684
2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 114417592
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910
5-(1-pyridin-3-ylethylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167745164
2-chloro-6-(1-cyclopropylethylamino)pyridine-4-carboxylic acid
CID 43533609
2-chloro-6-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131107

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid (CID 43523832) is 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid is CC(Nc1cc(C(=O)O)cc(Cl)n1)c1cccnc1.
What is the InChIKey of 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid?
The InChIKey is BMCYPMGCNIIDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8(9-3-2-4-15-7-9)16-12-6-10(13(18)19)5-11(14)17-12/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid?
2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-pyridin-3-ylethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 43523832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).