2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid

C13H12ClN3O2 — CID 114700702

IUPAC2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid
SMILESCc1cnccc1CNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-8-6-15-3-2-9(8)7-16-12-5-10(13(18)19)4-11(14)17-12/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPNMONKRMGAOGBH-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid

2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid (PubChem CID 114700702) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid
PubChem CID114700702
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid
SMILESCc1cnccc1CNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-8-6-15-3-2-9(8)7-16-12-5-10(13(18)19)4-11(14)17-12/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPNMONKRMGAOGBH-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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

2-[(3-methyl-4-pyridinyl)methylamino]-6-propan-2-ylpyridine-4-carboxylic acid
CID 114700707
2-chloro-6-(methylamino)-N-[(3-methyl-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 114701806
2-chloro-6-hydrazinyl-N-[(3-methyl-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 114701884
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670
2-methyl-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carbothioamide
CID 114768022
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
2-[(4-methyl-3-pyridinyl)methylamino]pyridine-4-carboxylic acid
CID 114956408
2-chloro-N-[(3-methyl-4-pyridinyl)methyl]-6-propylpyridine-4-carboxamide
CID 114699468
2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114617465
3-[(3-methyl-4-pyridinyl)methylamino]pyrazine-2-carboxylic acid
CID 114701905
6-[(3-methyl-4-pyridinyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 114701610
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 114702177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid (CID 114700702) is 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid is Cc1cnccc1CNc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is PNMONKRMGAOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-6-15-3-2-9(8)7-16-12-5-10(13(18)19)4-11(14)17-12/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid?
2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114700702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).