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

C13H21N5O — CID 76964023

IUPAC1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
SMILESC[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C.O
InChIInChI=1S/C13H19N5.H2O/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);1H2/t10-;/m0./s1
InChIKeyAFJCNBBHEVLGCZ-PPHPATTJSA-N
MW263.34 g/mol
LogP1.53
Rot. Bonds2

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

1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate (PubChem CID 76964023) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate.

Molecular Properties

Compound Name1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
PubChem CID76964023
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate
SMILESC[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C.O
InChIInChI=1S/C13H19N5.H2O/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);1H2/t10-;/m0./s1
InChIKeyAFJCNBBHEVLGCZ-PPHPATTJSA-N
XLogP1.53
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.53
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;hydrate?
The IUPAC name of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate (CID 76964023) is 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate.
What is the SMILES notation for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate?
The canonical SMILES for 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate is C[C@H](/N=C(\NC#N)Nc1ccncc1)C(C)(C)C.O.
What is the InChIKey of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate?
The InChIKey is AFJCNBBHEVLGCZ-PPHPATTJSA-N. The full InChI is InChI=1S/C13H19N5.H2O/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);1H2/t10-;/m0./s1.
What are the key properties of 1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate?
1-cyano-2-[(2S)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylguanidine;hydrate has a molecular weight of 263.34 g/mol, XLogP of 1.53, 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;hydrate is sourced from PubChem (CID 76964023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).