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

C12H20ClN7O — CID 610162

IUPAC[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide
SMILESCCOC(CCl)N(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C12H20ClN7O/c1-6-21-9(7-13)20(8-14)12-16-10(18(2)3)15-11(17-12)19(4)5/h9H,6-7H2,1-5H3
InChIKeyNEAQXIUHCCZOKQ-UHFFFAOYSA-N
MW313.79 g/mol
LogP0.89
Rot. Bonds7

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

[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide (PubChem CID 610162) has the molecular formula C12H20ClN7O and a molecular weight of 313.79 g/mol. Its IUPAC name is [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide.

Molecular Properties

Compound Name[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide
PubChem CID610162
Molecular FormulaC12H20ClN7O
Molecular Weight313.79 g/mol
Exact Mass313.14
IUPAC Name[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide
SMILESCCOC(CCl)N(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C12H20ClN7O/c1-6-21-9(7-13)20(8-14)12-16-10(18(2)3)15-11(17-12)19(4)5/h9H,6-7H2,1-5H3
InChIKeyNEAQXIUHCCZOKQ-UHFFFAOYSA-N
XLogP0.89
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(2-Chloroethoxy)-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine
CID 618604
6-(2-Chloroethyloxy)-N,N-diethyl-N'-methoxy-N'-methyl-1,3,5-triazine-2,4-diamine
CID 606715
6-(2-Chloroethoxy)-N-cyano-N',N'-diethyl-1,3,5-triazine-2,4-diamine
CID 609585
6-(2-Chloroethoxy)-2-(N,N-diethylamino)-4-(methoxyamino)-1,3,5-triazine
CID 611227
4-(2-Chloroethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl(methyl)cyanamide
CID 613524
2-Chloroethoxymethyl-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]cyanamide
CID 3091043
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl][(2-chloroethoxy)methyl]cyanamide
CID 1885131
[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
CID 3091044
(2-Chloroethoxy)methyl[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide
CID 3094798
4-(2-chloroethoxy)-N,N-dimethyl-6-propoxy-1,3,5-triazin-2-amine
CID 23268105
4-chloro-N,N-diethyl-6-propoxy-1,3,5-triazin-2-amine
CID 55135235
2-[(4-Chloro-6-ethoxy-1,3,5-triazin-2-yl)-(cyanomethyl)amino]acetonitrile
CID 62857208

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide?
The IUPAC name of [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide (CID 610162) is [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide.
What is the SMILES notation for [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide?
The canonical SMILES for [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide is CCOC(CCl)N(C#N)c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide?
The InChIKey is NEAQXIUHCCZOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN7O/c1-6-21-9(7-13)20(8-14)12-16-10(18(2)3)15-11(17-12)19(4)5/h9H,6-7H2,1-5H3.
What are the key properties of [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide?
[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide has a molecular weight of 313.79 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloro-1-ethoxyethyl)cyanamide is sourced from PubChem (CID 610162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).