3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine

C12H17ClN4 — CID 142292796

IUPAC3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine
SMILES[H]/N=C(\CC1CCCCC1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C12H17ClN4/c13-11-12(15)17(7-6-16-11)10(14)8-9-4-2-1-3-5-9/h6-7,9,14-15H,1-5,8H2/b14-10+,15-12+
InChIKeyKGKCSRLFHGLNFJ-VDQVFBMKSA-N
MW252.75 g/mol
LogP2.81
Rot. Bonds2

About 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine

3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine (PubChem CID 142292796) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine.

Molecular Properties

Compound Name3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine
PubChem CID142292796
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine
SMILES[H]/N=C(\CC1CCCCC1)n1ccnc(Cl)/c1=N\[H]
InChIInChI=1S/C12H17ClN4/c13-11-12(15)17(7-6-16-11)10(14)8-9-4-2-1-3-5-9/h6-7,9,14-15H,1-5,8H2/b14-10+,15-12+
InChIKeyKGKCSRLFHGLNFJ-VDQVFBMKSA-N
XLogP2.81
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.81
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 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine?
The IUPAC name of 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine (CID 142292796) is 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine.
What is the SMILES notation for 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine?
The canonical SMILES for 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine is [H]/N=C(\CC1CCCCC1)n1ccnc(Cl)/c1=N\[H].
What is the InChIKey of 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine?
The InChIKey is KGKCSRLFHGLNFJ-VDQVFBMKSA-N. The full InChI is InChI=1S/C12H17ClN4/c13-11-12(15)17(7-6-16-11)10(14)8-9-4-2-1-3-5-9/h6-7,9,14-15H,1-5,8H2/b14-10+,15-12+.
What are the key properties of 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine?
3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine has a molecular weight of 252.75 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-cyclohexylethanimidoyl)pyrazin-2-imine is sourced from PubChem (CID 142292796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).