2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate

C11H17IN4O2 — CID 163447032

IUPAC2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate
SMILESCc1nc(C)nc(NCCOC(=O)C(C)CI)n1
InChIInChI=1S/C11H17IN4O2/c1-7(6-12)10(17)18-5-4-13-11-15-8(2)14-9(3)16-11/h7H,4-6H2,1-3H3,(H,13,14,15,16)
InChIKeyBDJNNURANHKVGD-UHFFFAOYSA-N
MW364.19 g/mol
LogP1.51
Rot. Bonds6

About 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate

2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate (PubChem CID 163447032) has the molecular formula C11H17IN4O2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate
PubChem CID163447032
Molecular FormulaC11H17IN4O2
Molecular Weight364.19 g/mol
Exact Mass364.04
IUPAC Name2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate
SMILESCc1nc(C)nc(NCCOC(=O)C(C)CI)n1
InChIInChI=1S/C11H17IN4O2/c1-7(6-12)10(17)18-5-4-13-11-15-8(2)14-9(3)16-11/h7H,4-6H2,1-3H3,(H,13,14,15,16)
InChIKeyBDJNNURANHKVGD-UHFFFAOYSA-N
XLogP1.51
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate?
The IUPAC name of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate (CID 163447032) is 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate?
The canonical SMILES for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate is Cc1nc(C)nc(NCCOC(=O)C(C)CI)n1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate?
The InChIKey is BDJNNURANHKVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O2/c1-7(6-12)10(17)18-5-4-13-11-15-8(2)14-9(3)16-11/h7H,4-6H2,1-3H3,(H,13,14,15,16).
What are the key properties of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate?
2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate has a molecular weight of 364.19 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]ethyl 3-iodo-2-methylpropanoate is sourced from PubChem (CID 163447032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).