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

C9H12Cl2N6O — CID 3091044

IUPAC[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
SMILESCN(C)c1nc(Cl)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C9H12Cl2N6O/c1-16(2)8-13-7(11)14-9(15-8)17(5-12)6-18-4-3-10/h3-4,6H2,1-2H3
InChIKeyFBEQLWXBBHIQCP-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.09
Rot. Bonds6

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

[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide (PubChem CID 3091044) has the molecular formula C9H12Cl2N6O and a molecular weight of 291.14 g/mol. Its IUPAC name is [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide.

Molecular Properties

Compound Name[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
PubChem CID3091044
Molecular FormulaC9H12Cl2N6O
Molecular Weight291.14 g/mol
Exact Mass290.04
IUPAC Name[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
SMILESCN(C)c1nc(Cl)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C9H12Cl2N6O/c1-16(2)8-13-7(11)14-9(15-8)17(5-12)6-18-4-3-10/h3-4,6H2,1-2H3
InChIKeyFBEQLWXBBHIQCP-UHFFFAOYSA-N
XLogP1.09
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

s-Triazine-1,3,5-triamine, hexakis(2-choroethoxymethyl)-
CID 3057071
2,4,6-Tris(2-chloroethoxy)-1,3,5-triazine
CID 13742
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
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
4-(2-Chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl(methyl)cyanamide
CID 613524

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
The IUPAC name of [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide (CID 3091044) is [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide.
What is the SMILES notation for [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
The canonical SMILES for [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide is CN(C)c1nc(Cl)nc(N(C#N)COCCCl)n1.
What is the InChIKey of [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
The InChIKey is FBEQLWXBBHIQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N6O/c1-16(2)8-13-7(11)14-9(15-8)17(5-12)6-18-4-3-10/h3-4,6H2,1-2H3.
What are the key properties of [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide?
[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide has a molecular weight of 291.14 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide is sourced from PubChem (CID 3091044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).