1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile

C9H14N8 — CID 79085028

IUPAC1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H14N8/c10-3-6-4-13-1-2-17(6)5-7-14-8(11)16-9(12)15-7/h6,13H,1-2,4-5H2,(H4,11,12,14,15,16)
InChIKeyREERUFMRLGZSKV-UHFFFAOYSA-N
MW234.27 g/mol
LogP-1.67
Rot. Bonds2

About 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile

1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79085028) has the molecular formula C9H14N8 and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile
PubChem CID79085028
Molecular FormulaC9H14N8
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Name1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H14N8/c10-3-6-4-13-1-2-17(6)5-7-14-8(11)16-9(12)15-7/h6,13H,1-2,4-5H2,(H4,11,12,14,15,16)
InChIKeyREERUFMRLGZSKV-UHFFFAOYSA-N
XLogP-1.67
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile (CID 79085028) is 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1nc(N)nc(N)n1.
What is the InChIKey of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is REERUFMRLGZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N8/c10-3-6-4-13-1-2-17(6)5-7-14-8(11)16-9(12)15-7/h6,13H,1-2,4-5H2,(H4,11,12,14,15,16).
What are the key properties of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile?
1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 234.27 g/mol, XLogP of -1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).