ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate

C13H21N3O2S — CID 114238201

IUPACethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(N)cnc1N(C)CCCSC
InChIInChI=1S/C13H21N3O2S/c1-4-18-13(17)11-8-10(14)9-15-12(11)16(2)6-5-7-19-3/h8-9H,4-7,14H2,1-3H3
InChIKeyCPQUBJAGFYMRML-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.03
Rot. Bonds7

About ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate

ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate (PubChem CID 114238201) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate
PubChem CID114238201
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(N)cnc1N(C)CCCSC
InChIInChI=1S/C13H21N3O2S/c1-4-18-13(17)11-8-10(14)9-15-12(11)16(2)6-5-7-19-3/h8-9H,4-7,14H2,1-3H3
InChIKeyCPQUBJAGFYMRML-UHFFFAOYSA-N
XLogP2.03
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 114047135
ethyl 5-amino-2-[methyl(pentan-3-yl)amino]pyridine-3-carboxylate
CID 114047032
ethyl 3-amino-2-[methyl(2-methylsulfanylethyl)amino]pyridine-4-carboxylate
CID 112663485
5-amino-2-[methyl(pentyl)amino]pyridine-3-carboxamide
CID 61358598
ethyl 5-amino-2-[1-methoxypropan-2-yl(methyl)amino]pyridine-3-carboxylate
CID 114047070
5-amino-2-[methyl(propyl)amino]pyridine-3-carboxamide
CID 61358399
ethyl 5-amino-2-[cyclopropyl(2-hydroxyethyl)amino]pyridine-3-carboxylate
CID 114047105
5-amino-2-[5-hydroxypentyl(methyl)amino]pyridine-3-carboxamide
CID 107197717
methyl 5-amino-2-[3-hydroxybutyl(methyl)amino]pyridine-3-carboxylate
CID 114047407
ethyl 5-amino-3-chloro-2-[3-hydroxypropyl(methyl)amino]benzoate
CID 114230681
ethyl 5-amino-2-[methyl(pentyl)amino]pyridine-4-carboxylate
CID 114090078
5-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-3-carboxamide
CID 81058266

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate (CID 114238201) is ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate is CCOC(=O)c1cc(N)cnc1N(C)CCCSC.
What is the InChIKey of ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate?
The InChIKey is CPQUBJAGFYMRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-18-13(17)11-8-10(14)9-15-12(11)16(2)6-5-7-19-3/h8-9H,4-7,14H2,1-3H3.
What are the key properties of ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate?
ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[methyl(3-methylsulfanylpropyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 114238201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).