ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate

C12H19N3O2S — CID 112663485

IUPACethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N(C)CCSC)c1N
InChIInChI=1S/C12H19N3O2S/c1-4-17-12(16)9-5-6-14-11(10(9)13)15(2)7-8-18-3/h5-6H,4,7-8,13H2,1-3H3
InChIKeyVWLMUMJDKJVIJL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.64
Rot. Bonds6

About ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate

ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate (PubChem CID 112663485) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate
PubChem CID112663485
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N(C)CCSC)c1N
InChIInChI=1S/C12H19N3O2S/c1-4-17-12(16)9-5-6-14-11(10(9)13)15(2)7-8-18-3/h5-6H,4,7-8,13H2,1-3H3
InChIKeyVWLMUMJDKJVIJL-UHFFFAOYSA-N
XLogP1.64
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate
CID 114238201
methyl 3-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-4-carboxylate
CID 81062020
methyl 3-amino-2-[methyl-[3-(methylamino)-3-oxopropyl]amino]pyridine-4-carboxylate
CID 106917726
ethyl 3-amino-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyridine-4-carboxylate
CID 79386492
3-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-4-carboxylic acid
CID 81061551
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 3-amino-2-(2,2-difluoroethoxy)pyridine-4-carboxylate
CID 82006675
ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate
CID 79325861
ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
CID 103289167
4-(aminomethyl)-3-fluoro-N-methyl-N-(2-methylsulfanylethyl)pyridin-2-amine
CID 105390306
ethyl 2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 133469869

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate (CID 112663485) is ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(N(C)CCSC)c1N.
What is the InChIKey of ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate?
The InChIKey is VWLMUMJDKJVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-17-12(16)9-5-6-14-11(10(9)13)15(2)7-8-18-3/h5-6H,4,7-8,13H2,1-3H3.
What are the key properties of ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate?
ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate is sourced from PubChem (CID 112663485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).