ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate

C11H13N3O2 — CID 170471038

IUPACethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cncc(N)c1N
InChIInChI=1S/C11H13N3O2/c1-2-16-10(15)5-3-4-8-6-14-7-9(12)11(8)13/h6-7H,2,5,12H2,1H3,(H2,13,14)
InChIKeyWJHZZBDVKNDOKI-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.55
Rot. Bonds2

About ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate

ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate (PubChem CID 170471038) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
PubChem CID170471038
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cncc(N)c1N
InChIInChI=1S/C11H13N3O2/c1-2-16-10(15)5-3-4-8-6-14-7-9(12)11(8)13/h6-7H,2,5,12H2,1H3,(H2,13,14)
InChIKeyWJHZZBDVKNDOKI-UHFFFAOYSA-N
XLogP0.55
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
CID 170470688
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
CID 170470880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate (CID 170471038) is ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1cncc(N)c1N.
What is the InChIKey of ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate?
The InChIKey is WJHZZBDVKNDOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-16-10(15)5-3-4-8-6-14-7-9(12)11(8)13/h6-7H,2,5,12H2,1H3,(H2,13,14).
What are the key properties of ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate?
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate has a molecular weight of 219.24 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).