[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide

C8H11ClN6O — CID 609921

IUPAC[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide
SMILESCN(C)c1nc(NC#N)nc(OCCCl)n1
InChIInChI=1S/C8H11ClN6O/c1-15(2)7-12-6(11-5-10)13-8(14-7)16-4-3-9/h3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyGLFCFGDRLNSMCX-UHFFFAOYSA-N
MW242.67 g/mol
LogP0.45
Rot. Bonds5

About [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide

[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 609921) has the molecular formula C8H11ClN6O and a molecular weight of 242.67 g/mol. Its IUPAC name is [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide
PubChem CID609921
Molecular FormulaC8H11ClN6O
Molecular Weight242.67 g/mol
Exact Mass242.07
IUPAC Name[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide
SMILESCN(C)c1nc(NC#N)nc(OCCCl)n1
InChIInChI=1S/C8H11ClN6O/c1-15(2)7-12-6(11-5-10)13-8(14-7)16-4-3-9/h3-4H2,1-2H3,(H,11,12,13,14)
InChIKeyGLFCFGDRLNSMCX-UHFFFAOYSA-N
XLogP0.45
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide (CID 609921) is [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide is CN(C)c1nc(NC#N)nc(OCCCl)n1.
What is the InChIKey of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is GLFCFGDRLNSMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN6O/c1-15(2)7-12-6(11-5-10)13-8(14-7)16-4-3-9/h3-4H2,1-2H3,(H,11,12,13,14).
What are the key properties of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide?
[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 242.67 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 609921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).