methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate

C14H13ClN2O2 — CID 87562356

IUPACmethyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NCc2ccccc2)c1
InChIInChI=1S/C14H13ClN2O2/c1-19-14(18)11-7-12(15)17-13(8-11)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJNRUOMPBQYNTBF-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate

methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate (PubChem CID 87562356) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
PubChem CID87562356
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(NCc2ccccc2)c1
InChIInChI=1S/C14H13ClN2O2/c1-19-14(18)11-7-12(15)17-13(8-11)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJNRUOMPBQYNTBF-UHFFFAOYSA-N
XLogP3.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
CID 87563470
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carboxylic acid
CID 43343670
methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109368332
N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
2-chloro-6-[(4-cyanophenyl)methylamino]pyridine-4-carboxylic acid
CID 62268789
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 6-(benzylamino)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71591602
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate?
The IUPAC name of methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate (CID 87562356) is methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate?
The canonical SMILES for methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(NCc2ccccc2)c1.
What is the InChIKey of methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate?
The InChIKey is JNRUOMPBQYNTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-19-14(18)11-7-12(15)17-13(8-11)16-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate?
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate has a molecular weight of 276.72 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate is sourced from PubChem (CID 87562356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).