5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile

C11H14N6 — CID 67732280

IUPAC5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1CC2CC1CC2c1nc(N)nc(N)n1
InChIInChI=1S/C11H14N6/c12-4-7-2-6-1-5(7)3-8(6)9-15-10(13)17-11(14)16-9/h5-8H,1-3H2,(H4,13,14,15,16,17)
InChIKeyXCHGITQMHMZQBS-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.69
Rot. Bonds1

About 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile

5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 67732280) has the molecular formula C11H14N6 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID67732280
Molecular FormulaC11H14N6
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1CC2CC1CC2c1nc(N)nc(N)n1
InChIInChI=1S/C11H14N6/c12-4-7-2-6-1-5(7)3-8(6)9-15-10(13)17-11(14)16-9/h5-8H,1-3H2,(H4,13,14,15,16,17)
InChIKeyXCHGITQMHMZQBS-UHFFFAOYSA-N
XLogP0.69
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile (CID 67732280) is 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile is N#CC1CC2CC1CC2c1nc(N)nc(N)n1.
What is the InChIKey of 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is XCHGITQMHMZQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6/c12-4-7-2-6-1-5(7)3-8(6)9-15-10(13)17-11(14)16-9/h5-8H,1-3H2,(H4,13,14,15,16,17).
What are the key properties of 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile?
5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diamino-1,3,5-triazin-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 67732280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).