3-Pyridyl pinacidil

C13H19N5 — CID 43347

IUPAC1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylguanidine
SMILESCC(C(C)(C)C)N=C(NC#N)NC1=CN=CC=C1
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18)
InChIKeyYJCUMRGFIIKHFP-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.70
Rot. Bonds5

About 3-Pyridyl pinacidil

3-Pyridyl pinacidil (PubChem CID 43347) has the molecular formula C13H19N5 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name3-Pyridyl pinacidil
PubChem CID43347
Molecular FormulaC13H19N5
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylguanidine
SMILESCC(C(C)(C)C)N=C(NC#N)NC1=CN=CC=C1
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18)
InChIKeyYJCUMRGFIIKHFP-UHFFFAOYSA-N
XLogP2.70
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity333

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Pinacidil
CID 55329
N-Cyano-N'-(1,1-dimethylpropyl)-N''-3-pyridinylguanidine
CID 43345
2,3-Diaminopyridine
CID 9956
2,5-Pyridinediamine
CID 20314
Pinacidil anhydrous
CID 4826
(S)-Pinacidil
CID 6603960
N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine
CID 43344
Guanidine, 2-cyano-1-neopentyl-3-(3-pyridyl)-
CID 3042790
Urea, 1-tert-pentyl-3-(3-pyridyl)-2-thio-
CID 3042815
N1,N1-Dimethyl-N2-2-pyridinyl-1,2-ethanediamine
CID 90273
2-N-phenylpyridine-2,3-diamine
CID 10679091
Pinacidil anhydrous, (R)-
CID 12428581

Frequently Asked Questions

What is the IUPAC name of 3-Pyridyl pinacidil?
The IUPAC name of 3-Pyridyl pinacidil (CID 43347) is 1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylguanidine.
What is the SMILES notation for 3-Pyridyl pinacidil?
The canonical SMILES for 3-Pyridyl pinacidil is CC(C(C)(C)C)N=C(NC#N)NC1=CN=CC=C1.
What is the InChIKey of 3-Pyridyl pinacidil?
The InChIKey is YJCUMRGFIIKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-6-5-7-15-8-11/h5-8,10H,1-4H3,(H2,16,17,18).
What are the key properties of 3-Pyridyl pinacidil?
3-Pyridyl pinacidil has a molecular weight of 245.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Pyridyl pinacidil is sourced from PubChem (CID 43347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).