2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid

C11H13N3O2 — CID 170464654

IUPAC2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
SMILESCNCCC#Cc1cnc(N)c(C(=O)O)c1
InChIInChI=1S/C11H13N3O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h6-7,13H,3,5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyMMELCIAXZTYWFP-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.32
Rot. Bonds3

About 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid

2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid (PubChem CID 170464654) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
PubChem CID170464654
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
SMILESCNCCC#Cc1cnc(N)c(C(=O)O)c1
InChIInChI=1S/C11H13N3O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h6-7,13H,3,5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyMMELCIAXZTYWFP-UHFFFAOYSA-N
XLogP0.32
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid (CID 170464654) is 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid is CNCCC#Cc1cnc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
The InChIKey is MMELCIAXZTYWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-5-3-2-4-8-6-9(11(15)16)10(12)14-7-8/h6-7,13H,3,5H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid?
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 170464654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).