methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate

C14H15N3O2 — CID 79043332

IUPACmethyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1cccnc1C
InChIInChI=1S/C14H15N3O2/c1-9-12(4-3-7-16-9)17-13-6-5-10(15)8-11(13)14(18)19-2/h3-8,17H,15H2,1-2H3
InChIKeyFISBWHITDQLSKG-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.50
Rot. Bonds3

About methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate

methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate (PubChem CID 79043332) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate
PubChem CID79043332
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1cccnc1C
InChIInChI=1S/C14H15N3O2/c1-9-12(4-3-7-16-9)17-13-6-5-10(15)8-11(13)14(18)19-2/h3-8,17H,15H2,1-2H3
InChIKeyFISBWHITDQLSKG-UHFFFAOYSA-N
XLogP2.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61306024
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 5-amino-2-[(6-methoxy-3-pyridinyl)amino]benzoate
CID 61306530
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
ethyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61305653

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate (CID 79043332) is methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate is COC(=O)c1cc(N)ccc1Nc1cccnc1C.
What is the InChIKey of methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate?
The InChIKey is FISBWHITDQLSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-12(4-3-7-16-9)17-13-6-5-10(15)8-11(13)14(18)19-2/h3-8,17H,15H2,1-2H3.
What are the key properties of methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate?
methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate has a molecular weight of 257.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate is sourced from PubChem (CID 79043332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).