1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine

C13H19N5 — CID 6603960

IUPAC1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine
SMILESC[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/t10-/m0/s1
InChIKeyIVVNZDGDKPTYHK-JTQLQIEISA-N
MW245.33 g/mol
LogP2.35
Rot. Bonds2

About 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine (PubChem CID 6603960) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine
PubChem CID6603960
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine
SMILESC[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C
InChIInChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/t10-/m0/s1
InChIKeyIVVNZDGDKPTYHK-JTQLQIEISA-N
XLogP2.35
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.35
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 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine (CID 6603960) is 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine is C[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C.
What is the InChIKey of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine?
The InChIKey is IVVNZDGDKPTYHK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/t10-/m0/s1.
What are the key properties of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine?
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine has a molecular weight of 245.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 6603960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).