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

C13H18N8 — CID 80757445

IUPAC2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCNc1nc(N(CC#N)CC#N)nc(N2CCCCC2)n1
InChIInChI=1S/C13H18N8/c1-16-11-17-12(20-7-3-2-4-8-20)19-13(18-11)21(9-5-14)10-6-15/h2-4,7-10H2,1H3,(H,16,17,18,19)
InChIKeyXLFRYPDLJCYGCO-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.76
Rot. Bonds5

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

2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 80757445) has the molecular formula C13H18N8 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID80757445
Molecular FormulaC13H18N8
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCNc1nc(N(CC#N)CC#N)nc(N2CCCCC2)n1
InChIInChI=1S/C13H18N8/c1-16-11-17-12(20-7-3-2-4-8-20)19-13(18-11)21(9-5-14)10-6-15/h2-4,7-10H2,1H3,(H,16,17,18,19)
InChIKeyXLFRYPDLJCYGCO-UHFFFAOYSA-N
XLogP0.76
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.76
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-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
CID 80753881
2-N,4-N,4-N-trimethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80764986
4-N-(2,2-dimethylpropyl)-2-N,4-N-dimethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80793330
4-N-ethyl-2-N-methyl-4-N-(2-methylbutyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80835377
2-N,4-N-dimethyl-4-N-pentan-3-yl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80792687
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
CID 80754360
4-N-butyl-2-N,4-N-dimethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80753745
4-N-(2,2-dimethylpropyl)-2-N,4-N-dimethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80819118
2-N-methyl-4-N-(2-methylpropyl)-4-N-propan-2-yl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80788697
2-N,4-N-dimethyl-4-N-(2-methylbutan-2-yl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80839498
4-N-(2-ethoxyethyl)-2-N,4-N-dimethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 81064691
2-N,4-N-dimethyl-4-N-(2-methylbutyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80783139

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile (CID 80757445) is 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile is CNc1nc(N(CC#N)CC#N)nc(N2CCCCC2)n1.
What is the InChIKey of 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is XLFRYPDLJCYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8/c1-16-11-17-12(20-7-3-2-4-8-20)19-13(18-11)21(9-5-14)10-6-15/h2-4,7-10H2,1H3,(H,16,17,18,19).
What are the key properties of 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 286.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 80757445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).