methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate

C14H15N3O2 — CID 107586479

IUPACmethyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C)c2)c(N)c1
InChIInChI=1S/C14H15N3O2/c1-9-5-11(8-16-7-9)17-13-4-3-10(6-12(13)15)14(18)19-2/h3-8,17H,15H2,1-2H3
InChIKeyMXQYVQGGLWOCMU-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.50
Rot. Bonds3

About methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate

methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate (PubChem CID 107586479) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
PubChem CID107586479
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C)c2)c(N)c1
InChIInChI=1S/C14H15N3O2/c1-9-5-11(8-16-7-9)17-13-4-3-10(6-12(13)15)14(18)19-2/h3-8,17H,15H2,1-2H3
InChIKeyMXQYVQGGLWOCMU-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 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
methyl 5-amino-6-[(5-methyl-3-pyridinyl)amino]pyridine-2-carboxylate
CID 107586488
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
methyl 5-amino-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 114047485
5-amino-2-[(5-methyl-3-pyridinyl)amino]benzamide
CID 107586461
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-(4-bromo-2-fluoroanilino)benzoate
CID 61305796
methyl 3-amino-4-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725063
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate (CID 107586479) is methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate is COC(=O)c1ccc(Nc2cncc(C)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate?
The InChIKey is MXQYVQGGLWOCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9-5-11(8-16-7-9)17-13-4-3-10(6-12(13)15)14(18)19-2/h3-8,17H,15H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate?
methyl 3-amino-4-[(5-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 3-amino-4-[(5-methyl-3-pyridinyl)amino]benzoate is sourced from PubChem (CID 107586479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).