methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate

C12H19N3O3 — CID 114408846

IUPACmethyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(OCCCN(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-15(2)7-4-8-18-11-9(13)5-6-10(14-11)12(16)17-3/h5-6H,4,7-8,13H2,1-3H3
InChIKeyDUJMHULCVUSIKH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.78
Rot. Bonds6

About methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate

methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate (PubChem CID 114408846) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate
PubChem CID114408846
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(OCCCN(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-15(2)7-4-8-18-11-9(13)5-6-10(14-11)12(16)17-3/h5-6H,4,7-8,13H2,1-3H3
InChIKeyDUJMHULCVUSIKH-UHFFFAOYSA-N
XLogP0.78
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate (CID 114408846) is methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate is COC(=O)c1ccc(N)c(OCCCN(C)C)n1.
What is the InChIKey of methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate?
The InChIKey is DUJMHULCVUSIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15(2)7-4-8-18-11-9(13)5-6-10(14-11)12(16)17-3/h5-6H,4,7-8,13H2,1-3H3.
What are the key properties of methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate?
methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[3-(dimethylamino)propoxy]pyridine-2-carboxylate is sourced from PubChem (CID 114408846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).