3,6-diamino-5-isocyanopyrazine-2-carbonitrile

C6H4N6 — CID 140915767

IUPAC3,6-diamino-5-isocyanopyrazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(N)c(C#N)nc1N
InChIInChI=1S/C6H4N6/c1-10-6-5(9)11-3(2-7)4(8)12-6/h(H2,8,12)(H2,9,11)
InChIKeyCYPUUEVCBOEGCA-UHFFFAOYSA-N
MW160.14 g/mol
LogP0.06
Rot. Bonds

About 3,6-diamino-5-isocyanopyrazine-2-carbonitrile

3,6-diamino-5-isocyanopyrazine-2-carbonitrile (PubChem CID 140915767) has the molecular formula C6H4N6 and a molecular weight of 160.14 g/mol. Its IUPAC name is 3,6-diamino-5-isocyanopyrazine-2-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-5-isocyanopyrazine-2-carbonitrile
PubChem CID140915767
Molecular FormulaC6H4N6
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Name3,6-diamino-5-isocyanopyrazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(N)c(C#N)nc1N
InChIInChI=1S/C6H4N6/c1-10-6-5(9)11-3(2-7)4(8)12-6/h(H2,8,12)(H2,9,11)
InChIKeyCYPUUEVCBOEGCA-UHFFFAOYSA-N
XLogP0.06
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-diaminopyrazine-2,6-dicarbonitrile
CID 19022925
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
17,26,27-triisocyano-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,7,16-tricarbonitrile
CID 59342888
5-amino-6-methylpyrazine-2,3-dicarbonitrile
CID 71440315
5-amino-11,16-dimethyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,10,17-tricarbonitrile
CID 70856637
16,17-diisocyano-3,5,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,6,10,11-tetracarbonitrile
CID 153470848
3-isocyano-5,6-diphenylpyrazine-2-carbonitrile
CID 140658534
5-amino-6-methoxypyrazine-2,3-dicarbonitrile
CID 82254069
5-amino-6-propan-2-ylpyrazine-2,3-dicarbonitrile
CID 53406964
3,6-diamino-[1,2]oxazolo[3,4-b]pyrazine-5-carbonitrile
CID 10241308
3-amino-5-iodopyrazine-2-carbonitrile
CID 150506805

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-isocyanopyrazine-2-carbonitrile?
The IUPAC name of 3,6-diamino-5-isocyanopyrazine-2-carbonitrile (CID 140915767) is 3,6-diamino-5-isocyanopyrazine-2-carbonitrile.
What is the SMILES notation for 3,6-diamino-5-isocyanopyrazine-2-carbonitrile?
The canonical SMILES for 3,6-diamino-5-isocyanopyrazine-2-carbonitrile is [C-]#[N+]c1nc(N)c(C#N)nc1N.
What is the InChIKey of 3,6-diamino-5-isocyanopyrazine-2-carbonitrile?
The InChIKey is CYPUUEVCBOEGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6/c1-10-6-5(9)11-3(2-7)4(8)12-6/h(H2,8,12)(H2,9,11).
What are the key properties of 3,6-diamino-5-isocyanopyrazine-2-carbonitrile?
3,6-diamino-5-isocyanopyrazine-2-carbonitrile has a molecular weight of 160.14 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-isocyanopyrazine-2-carbonitrile is sourced from PubChem (CID 140915767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).