2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride

C15H21ClN6 — CID 54607692

IUPAC2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride
SMILESCCC(C)(C)/N=C(/Nc1cccnc1)Nc1ncccn1.Cl
InChIInChI=1S/C15H20N6.ClH/c1-4-15(2,3)21-14(19-12-7-5-8-16-11-12)20-13-17-9-6-10-18-13;/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21);1H
InChIKeyNEBPAEMZEBVJJN-UHFFFAOYSA-N
MW320.83 g/mol
LogP3.36
Rot. Bonds4

About 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride

2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride (PubChem CID 54607692) has the molecular formula C15H21ClN6 and a molecular weight of 320.83 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride
PubChem CID54607692
Molecular FormulaC15H21ClN6
Molecular Weight320.83 g/mol
Exact Mass320.15
IUPAC Name2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride
SMILESCCC(C)(C)/N=C(/Nc1cccnc1)Nc1ncccn1.Cl
InChIInChI=1S/C15H20N6.ClH/c1-4-15(2,3)21-14(19-12-7-5-8-16-11-12)20-13-17-9-6-10-18-13;/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21);1H
InChIKeyNEBPAEMZEBVJJN-UHFFFAOYSA-N
XLogP3.36
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.83
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride?
The IUPAC name of 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride (CID 54607692) is 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride?
The canonical SMILES for 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride is CCC(C)(C)/N=C(/Nc1cccnc1)Nc1ncccn1.Cl.
What is the InChIKey of 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride?
The InChIKey is NEBPAEMZEBVJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.ClH/c1-4-15(2,3)21-14(19-12-7-5-8-16-11-12)20-13-17-9-6-10-18-13;/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21);1H.
What are the key properties of 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride?
2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride has a molecular weight of 320.83 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-1-pyridin-3-yl-3-pyrimidin-2-ylguanidine;hydrochloride is sourced from PubChem (CID 54607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).