ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate

C14H21BrN2O3 — CID 126820971

IUPACethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(NCCCOC(C)C)ccc1Br
InChIInChI=1S/C14H21BrN2O3/c1-4-19-14(18)13-11(15)6-7-12(17-13)16-8-5-9-20-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyVUQUCLMSXDIWPK-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.25
Rot. Bonds8

About ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate

ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate (PubChem CID 126820971) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate
PubChem CID126820971
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Nameethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(NCCCOC(C)C)ccc1Br
InChIInChI=1S/C14H21BrN2O3/c1-4-19-14(18)13-11(15)6-7-12(17-13)16-8-5-9-20-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyVUQUCLMSXDIWPK-UHFFFAOYSA-N
XLogP3.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate
CID 155593753
ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106015850
ethyl 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 114136482
methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate
CID 164864401
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylic acid
CID 122052680
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
ethyl 3-bromo-6-(formamidomethyl)pyridine-2-carboxylate
CID 122609586
6-(4-propan-2-yloxybutylamino)pyridine-3-carboxylic acid
CID 106003848
ethyl 2-[(5,6-dibromo-2-pyridinyl)amino]acetate
CID 167740848
6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136897
3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
CID 114078850

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate (CID 126820971) is ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate is CCOC(=O)c1nc(NCCCOC(C)C)ccc1Br.
What is the InChIKey of ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate?
The InChIKey is VUQUCLMSXDIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-4-19-14(18)13-11(15)6-7-12(17-13)16-8-5-9-20-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate?
ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate is sourced from PubChem (CID 126820971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).