2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile

C7H8N8 — CID 110183616

IUPAC2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc(N)nc(N)n1
InChIInChI=1S/C7H8N8/c8-1-3-15(4-2-9)7-13-5(10)12-6(11)14-7/h3-4H2,(H4,10,11,12,13,14)
InChIKeyFIRARLNBQOSSNJ-UHFFFAOYSA-N
MW204.20 g/mol
LogP-1.11
Rot. Bonds3

About 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile

2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile (PubChem CID 110183616) has the molecular formula C7H8N8 and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile
PubChem CID110183616
Molecular FormulaC7H8N8
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc(N)nc(N)n1
InChIInChI=1S/C7H8N8/c8-1-3-15(4-2-9)7-13-5(10)12-6(11)14-7/h3-4H2,(H4,10,11,12,13,14)
InChIKeyFIRARLNBQOSSNJ-UHFFFAOYSA-N
XLogP-1.11
TPSA141.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile (CID 110183616) is 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile is N#CCN(CC#N)c1nc(N)nc(N)n1.
What is the InChIKey of 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile?
The InChIKey is FIRARLNBQOSSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N8/c8-1-3-15(4-2-9)7-13-5(10)12-6(11)14-7/h3-4H2,(H4,10,11,12,13,14).
What are the key properties of 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile?
2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile has a molecular weight of 204.20 g/mol, XLogP of -1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile is sourced from PubChem (CID 110183616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).