1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine

C12H21N5 — CID 122098438

IUPAC1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine
SMILESCc1cnc(CC/N=C(\N)NC(C)(C)C)cn1
InChIInChI=1S/C12H21N5/c1-9-7-16-10(8-15-9)5-6-14-11(13)17-12(2,3)4/h7-8H,5-6H2,1-4H3,(H3,13,14,17)
InChIKeyUAELMIVXTAJQDK-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.03
Rot. Bonds3

About 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine

1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine (PubChem CID 122098438) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine
PubChem CID122098438
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine
SMILESCc1cnc(CC/N=C(\N)NC(C)(C)C)cn1
InChIInChI=1S/C12H21N5/c1-9-7-16-10(8-15-9)5-6-14-11(13)17-12(2,3)4/h7-8H,5-6H2,1-4H3,(H3,13,14,17)
InChIKeyUAELMIVXTAJQDK-UHFFFAOYSA-N
XLogP1.03
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine (CID 122098438) is 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine is Cc1cnc(CC/N=C(\N)NC(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine?
The InChIKey is UAELMIVXTAJQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-9-7-16-10(8-15-9)5-6-14-11(13)17-12(2,3)4/h7-8H,5-6H2,1-4H3,(H3,13,14,17).
What are the key properties of 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine?
1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine has a molecular weight of 235.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(5-methylpyrazin-2-yl)ethyl]guanidine is sourced from PubChem (CID 122098438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).