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

C9H13ClN6O — CID 613524

IUPAC[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCN(C)c1nc(OCCCl)nc(N(C)C#N)n1
InChIInChI=1S/C9H13ClN6O/c1-15(2)7-12-8(16(3)6-11)14-9(13-7)17-5-4-10/h4-5H2,1-3H3
InChIKeyZJDBSXMIUHXREV-UHFFFAOYSA-N
MW256.70 g/mol
LogP0.47
Rot. Bonds5

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

[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (PubChem CID 613524) has the molecular formula C9H13ClN6O and a molecular weight of 256.70 g/mol. Its IUPAC name is [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
PubChem CID613524
Molecular FormulaC9H13ClN6O
Molecular Weight256.70 g/mol
Exact Mass256.08
IUPAC Name[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCN(C)c1nc(OCCCl)nc(N(C)C#N)n1
InChIInChI=1S/C9H13ClN6O/c1-15(2)7-12-8(16(3)6-11)14-9(13-7)17-5-4-10/h4-5H2,1-3H3
InChIKeyZJDBSXMIUHXREV-UHFFFAOYSA-N
XLogP0.47
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 50.47
H-Bond Donors ≤ 50
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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Related Compounds

6-(2-Chloroethoxy)-N-methoxy-N',N'-dimethyl-1,3,5-triazine-2,4-diamine
CID 611055
6-(2-Chloroethoxy)-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine
CID 618604
2-Methylthio-4-(2-chloroethoxy)-6-dimethylamino-sym-triazine
CID 12382882
2-(2-Chloroethoxy)-4,6-dimethoxy-1,3,5-triazine
CID 3638442
N,N,N',N'-tetramethyl-6-(2,2,2-trichloroethoxy)-1,3,5-triazine-2,4-diamine
CID 777136
4-(2-Chloroethoxy)-6-methoxy-N,N-dimethyl-1,3,5-triazin-2-amine
CID 598520
4-(2,3-Dichloropropoxy)-6-methoxy-N,N-dimethyl-1,3,5-triazin-2-amine
CID 598552
6-(2-Chloroethoxy)-N-cyano-N',N'-diethyl-1,3,5-triazine-2,4-diamine
CID 609585
6-(2-Chloroethoxy)-N-cyano-N',N'-dimethyl-1,3,5-triazine-2,4-diamine
CID 609921
N-(2-Chloro-1-ethoxyethyl)-N-cyano-N',N',N'',N''-tetramethyl-1,3,5-triazine-2,4,6-triamine
CID 610162
(2-Chloroethoxy)methyl[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]cyanamide
CID 611073
6-(2-Chloroethoxy)-N-methoxy-N,N',N'-trimethyl-1,3,5-triazine-2,4-diamine
CID 615749

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The IUPAC name of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (CID 613524) is [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The canonical SMILES for [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is CN(C)c1nc(OCCCl)nc(N(C)C#N)n1.
What is the InChIKey of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The InChIKey is ZJDBSXMIUHXREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6O/c1-15(2)7-12-8(16(3)6-11)14-9(13-7)17-5-4-10/h4-5H2,1-3H3.
What are the key properties of [4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
[4-(2-chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide has a molecular weight of 256.70 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 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]-methylcyanamide is sourced from PubChem (CID 613524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).