2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine

C13H19N5 — CID 3050763

IUPAC2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine
SMILESCc1cc(C)nc(N/C(=N/C(C)(C)C)NC#N)c1
InChIInChI=1S/C13H19N5/c1-9-6-10(2)16-11(7-9)17-12(15-8-14)18-13(3,4)5/h6-7H,1-5H3,(H2,15,16,17,18)
InChIKeyPZIPQCFCXVERPT-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.34
Rot. Bonds1

About 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine

2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine (PubChem CID 3050763) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine
PubChem CID3050763
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine
SMILESCc1cc(C)nc(N/C(=N/C(C)(C)C)NC#N)c1
InChIInChI=1S/C13H19N5/c1-9-6-10(2)16-11(7-9)17-12(15-8-14)18-13(3,4)5/h6-7H,1-5H3,(H2,15,16,17,18)
InChIKeyPZIPQCFCXVERPT-UHFFFAOYSA-N
XLogP2.34
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine (CID 3050763) is 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine is Cc1cc(C)nc(N/C(=N/C(C)(C)C)NC#N)c1.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine?
The InChIKey is PZIPQCFCXVERPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9-6-10(2)16-11(7-9)17-12(15-8-14)18-13(3,4)5/h6-7H,1-5H3,(H2,15,16,17,18).
What are the key properties of 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine?
2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine has a molecular weight of 245.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(4,6-dimethyl-2-pyridinyl)guanidine is sourced from PubChem (CID 3050763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).