2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine

C13H17ClN4 — CID 136573611

IUPAC2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine
SMILESC#CC(C)(C)N1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C13H17ClN4/c1-4-13(2,3)18-7-5-17(6-8-18)12-10-15-9-11(14)16-12/h1,9-10H,5-8H2,2-3H3
InChIKeyJDVSSZPSZYQTAM-UHFFFAOYSA-N
MW264.76 g/mol
LogP1.66
Rot. Bonds2

About 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine

2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine (PubChem CID 136573611) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine.

Molecular Properties

Compound Name2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine
PubChem CID136573611
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine
SMILESC#CC(C)(C)N1CCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C13H17ClN4/c1-4-13(2,3)18-7-5-17(6-8-18)12-10-15-9-11(14)16-12/h1,9-10H,5-8H2,2-3H3
InChIKeyJDVSSZPSZYQTAM-UHFFFAOYSA-N
XLogP1.66
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine?
The IUPAC name of 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine (CID 136573611) is 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine.
What is the SMILES notation for 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine?
The canonical SMILES for 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine is C#CC(C)(C)N1CCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine?
The InChIKey is JDVSSZPSZYQTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-4-13(2,3)18-7-5-17(6-8-18)12-10-15-9-11(14)16-12/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine?
2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine has a molecular weight of 264.76 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine is sourced from PubChem (CID 136573611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).