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

C12H16N8 — CID 80753881

IUPAC2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc(N)nc(N2CCCCC2)n1
InChIInChI=1S/C12H16N8/c13-4-8-20(9-5-14)12-17-10(15)16-11(18-12)19-6-2-1-3-7-19/h1-3,6-9H2,(H2,15,16,17,18)
InChIKeyHNERJVOFIPWZBY-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.30
Rot. Bonds4

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

2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile (PubChem CID 80753881) has the molecular formula C12H16N8 and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
PubChem CID80753881
Molecular FormulaC12H16N8
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc(N)nc(N2CCCCC2)n1
InChIInChI=1S/C12H16N8/c13-4-8-20(9-5-14)12-17-10(15)16-11(18-12)19-6-2-1-3-7-19/h1-3,6-9H2,(H2,15,16,17,18)
InChIKeyHNERJVOFIPWZBY-UHFFFAOYSA-N
XLogP0.30
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
CID 80757445
4-N,4-N-diethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80767241
2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile
CID 110183616
3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-methylamino]propanenitrile
CID 80754225
4-N-ethyl-6-piperidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80789831
4-N-ethyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80814474
4-N-(cyclobutylmethyl)-4-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 107403125
6-(4,4-dimethylpiperidin-1-yl)-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 80824382
4-(azocan-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80764933
4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 115988805
4-N-methyl-6-pyrrolidin-1-yl-4-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80814113
4-N-methyl-6-pyrrolidin-1-yl-4-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80791014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile (CID 80753881) is 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1nc(N)nc(N2CCCCC2)n1.
What is the InChIKey of 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
The InChIKey is HNERJVOFIPWZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8/c13-4-8-20(9-5-14)12-17-10(15)16-11(18-12)19-6-2-1-3-7-19/h1-3,6-9H2,(H2,15,16,17,18).
What are the key properties of 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile?
2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile has a molecular weight of 272.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 80753881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).