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

C9H12Cl2N6O — CID 3094798

IUPAC2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide
SMILESCCNc1nc(Cl)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C9H12Cl2N6O/c1-2-13-8-14-7(11)15-9(16-8)17(5-12)6-18-4-3-10/h2-4,6H2,1H3,(H,13,14,15,16)
InChIKeyUCSDJLVMZSDJIC-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.46
Rot. Bonds7

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

2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 3094798) has the molecular formula C9H12Cl2N6O and a molecular weight of 291.14 g/mol. Its IUPAC name is 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide
PubChem CID3094798
Molecular FormulaC9H12Cl2N6O
Molecular Weight291.14 g/mol
Exact Mass290.04
IUPAC Name2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide
SMILESCCNc1nc(Cl)nc(N(C#N)COCCCl)n1
InChIInChI=1S/C9H12Cl2N6O/c1-2-13-8-14-7(11)15-9(16-8)17(5-12)6-18-4-3-10/h2-4,6H2,1H3,(H,13,14,15,16)
InChIKeyUCSDJLVMZSDJIC-UHFFFAOYSA-N
XLogP1.46
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide (CID 3094798) is 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide is CCNc1nc(Cl)nc(N(C#N)COCCCl)n1.
What is the InChIKey of 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is UCSDJLVMZSDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N6O/c1-2-13-8-14-7(11)15-9(16-8)17(5-12)6-18-4-3-10/h2-4,6H2,1H3,(H,13,14,15,16).
What are the key properties of 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide?
2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 291.14 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxymethyl-[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 3094798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).