2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

C13H2ClN7S2 — CID 139371287

IUPAC2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ncc(Cl)cn1
InChIInChI=1S/C13H2ClN7S2/c14-6-4-18-10(19-5-6)7(1-15)13-22-11-12(23-13)21-9(3-17)8(2-16)20-11/h4-5H
InChIKeyOXJOZFJNPYNZKV-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.75
Rot. Bonds1

About 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 139371287) has the molecular formula C13H2ClN7S2 and a molecular weight of 355.80 g/mol. Its IUPAC name is 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID139371287
Molecular FormulaC13H2ClN7S2
Molecular Weight355.80 g/mol
Exact Mass354.95
IUPAC Name2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ncc(Cl)cn1
InChIInChI=1S/C13H2ClN7S2/c14-6-4-18-10(19-5-6)7(1-15)13-22-11-12(23-13)21-9(3-17)8(2-16)20-11/h4-5H
InChIKeyOXJOZFJNPYNZKV-UHFFFAOYSA-N
XLogP2.75
TPSA122.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 139371287) is 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is N#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ncc(Cl)cn1.
What is the InChIKey of 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is OXJOZFJNPYNZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2ClN7S2/c14-6-4-18-10(19-5-6)7(1-15)13-22-11-12(23-13)21-9(3-17)8(2-16)20-11/h4-5H.
What are the key properties of 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 355.80 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrimidin-2-yl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 139371287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).