methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

C9H11ClN6O2 — CID 777150

IUPACmethyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCOC(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C9H11ClN6O2/c1-15(2)8-12-7(10)13-9(14-8)16(5-11)4-6(17)18-3/h4H2,1-3H3
InChIKeyCMBPUELNEIBCDH-UHFFFAOYSA-N
MW270.68 g/mol
LogP0.05
Rot. Bonds4

About methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (PubChem CID 777150) has the molecular formula C9H11ClN6O2 and a molecular weight of 270.68 g/mol. Its IUPAC name is methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
PubChem CID777150
Molecular FormulaC9H11ClN6O2
Molecular Weight270.68 g/mol
Exact Mass270.06
IUPAC Namemethyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCOC(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1
InChIInChI=1S/C9H11ClN6O2/c1-15(2)8-12-7(10)13-9(14-8)16(5-11)4-6(17)18-3/h4H2,1-3H3
InChIKeyCMBPUELNEIBCDH-UHFFFAOYSA-N
XLogP0.05
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The IUPAC name of methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (CID 777150) is methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The canonical SMILES for methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is COC(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1.
What is the InChIKey of methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The InChIKey is CMBPUELNEIBCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O2/c1-15(2)8-12-7(10)13-9(14-8)16(5-11)4-6(17)18-3/h4H2,1-3H3.
What are the key properties of methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate has a molecular weight of 270.68 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is sourced from PubChem (CID 777150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).