methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate

C12H19N3O2S — CID 114407989

IUPACmethyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(NCCCCSC)n1
InChIInChI=1S/C12H19N3O2S/c1-17-12(16)10-6-5-9(13)11(15-10)14-7-3-4-8-18-2/h5-6H,3-4,7-8,13H2,1-2H3,(H,14,15)
InChIKeyUCCVXWGZIHVMDA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.01
Rot. Bonds7

About methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate

methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate (PubChem CID 114407989) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate
PubChem CID114407989
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Namemethyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(NCCCCSC)n1
InChIInChI=1S/C12H19N3O2S/c1-17-12(16)10-6-5-9(13)11(15-10)14-7-3-4-8-18-2/h5-6H,3-4,7-8,13H2,1-2H3,(H,14,15)
InChIKeyUCCVXWGZIHVMDA-UHFFFAOYSA-N
XLogP2.01
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 114406704
5-amino-6-(4-methoxybutylamino)pyridine-2-carboxamide
CID 114406169
methyl 5-amino-6-[[3-oxo-3-(propylamino)propyl]amino]pyridine-2-carboxylate
CID 114406226
5-amino-6-(5-methoxypentylamino)pyridine-2-carboxamide
CID 114131934
5-amino-6-[4-(2-methoxyethoxy)butylamino]pyridine-2-carboxamide
CID 114407848
methyl 5-amino-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carboxylate
CID 114407186
methyl 5-amino-6-[2-(3-methylphenyl)ethylamino]pyridine-2-carboxylate
CID 114406367
methyl 5-amino-6-(2,2,3,3-tetrafluoropropylamino)pyridine-2-carboxylate
CID 114169838
methyl 5-amino-6-(1,3-thiazol-5-ylmethylamino)pyridine-2-carboxylate
CID 114408077
methyl 5-amino-6-[(5-ethylthiophen-2-yl)methylamino]pyridine-2-carboxylate
CID 106014430
5-amino-6-(7-methyloctylamino)pyridine-2-carboxylic acid
CID 107817789
methyl 5-amino-6-[(2,2,3,3-tetramethylcyclopropyl)amino]pyridine-2-carboxylate
CID 114406962

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate (CID 114407989) is methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(NCCCCSC)n1.
What is the InChIKey of methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate?
The InChIKey is UCCVXWGZIHVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-17-12(16)10-6-5-9(13)11(15-10)14-7-3-4-8-18-2/h5-6H,3-4,7-8,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate?
methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate is sourced from PubChem (CID 114407989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).