1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine

C13H17N5O — CID 88883371

IUPAC1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine
SMILESCC(C)(C)C(C=O)/N=C(/NC#N)Nc1ccncc1
InChIInChI=1S/C13H17N5O/c1-13(2,3)11(8-19)18-12(16-9-14)17-10-4-6-15-7-5-10/h4-8,11H,1-3H3,(H2,15,16,17,18)
InChIKeyUBTRYOLQOQDXTB-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.53
Rot. Bonds3

About 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine

1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine (PubChem CID 88883371) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine
PubChem CID88883371
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine
SMILESCC(C)(C)C(C=O)/N=C(/NC#N)Nc1ccncc1
InChIInChI=1S/C13H17N5O/c1-13(2,3)11(8-19)18-12(16-9-14)17-10-4-6-15-7-5-10/h4-8,11H,1-3H3,(H2,15,16,17,18)
InChIKeyUBTRYOLQOQDXTB-UHFFFAOYSA-N
XLogP1.53
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine (CID 88883371) is 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine is CC(C)(C)C(C=O)/N=C(/NC#N)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine?
The InChIKey is UBTRYOLQOQDXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-13(2,3)11(8-19)18-12(16-9-14)17-10-4-6-15-7-5-10/h4-8,11H,1-3H3,(H2,15,16,17,18).
What are the key properties of 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine?
1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine has a molecular weight of 259.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3,3-dimethyl-1-oxobutan-2-yl)-3-pyridin-4-ylguanidine is sourced from PubChem (CID 88883371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).