2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine

C13H19N5O2 — CID 3050757

IUPAC2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine
SMILESCOc1ccc(N/C(=N/C(C)(C)C)NC#N)c(OC)n1
InChIInChI=1S/C13H19N5O2/c1-13(2,3)18-12(15-8-14)16-9-6-7-10(19-4)17-11(9)20-5/h6-7H,1-5H3,(H2,15,16,18)
InChIKeyXJRMYJNKTRVYKX-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.74
Rot. Bonds3

About 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine

2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine (PubChem CID 3050757) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine
PubChem CID3050757
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine
SMILESCOc1ccc(N/C(=N/C(C)(C)C)NC#N)c(OC)n1
InChIInChI=1S/C13H19N5O2/c1-13(2,3)18-12(15-8-14)16-9-6-7-10(19-4)17-11(9)20-5/h6-7H,1-5H3,(H2,15,16,18)
InChIKeyXJRMYJNKTRVYKX-UHFFFAOYSA-N
XLogP1.74
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine (CID 3050757) is 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine is COc1ccc(N/C(=N/C(C)(C)C)NC#N)c(OC)n1.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine?
The InChIKey is XJRMYJNKTRVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-13(2,3)18-12(15-8-14)16-9-6-7-10(19-4)17-11(9)20-5/h6-7H,1-5H3,(H2,15,16,18).
What are the key properties of 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine?
2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine has a molecular weight of 277.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(2,6-dimethoxy-3-pyridinyl)guanidine is sourced from PubChem (CID 3050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).