6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine

C5H8BrN5 — CID 21402743

IUPAC6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Br)c1nc(N)nc(N)n1
InChIInChI=1S/C5H8BrN5/c1-2(6)3-9-4(7)11-5(8)10-3/h2H,1H3,(H4,7,8,9,10,11)
InChIKeyCJLGAEUOTQXTAB-UHFFFAOYSA-N
MW218.06 g/mol
LogP0.49
Rot. Bonds1

About 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine

6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 21402743) has the molecular formula C5H8BrN5 and a molecular weight of 218.06 g/mol. Its IUPAC name is 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine
PubChem CID21402743
Molecular FormulaC5H8BrN5
Molecular Weight218.06 g/mol
Exact Mass217.00
IUPAC Name6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine
SMILESCC(Br)c1nc(N)nc(N)n1
InChIInChI=1S/C5H8BrN5/c1-2(6)3-9-4(7)11-5(8)10-3/h2H,1H3,(H4,7,8,9,10,11)
InChIKeyCJLGAEUOTQXTAB-UHFFFAOYSA-N
XLogP0.49
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.06
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine (CID 21402743) is 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine is CC(Br)c1nc(N)nc(N)n1.
What is the InChIKey of 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CJLGAEUOTQXTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN5/c1-2(6)3-9-4(7)11-5(8)10-3/h2H,1H3,(H4,7,8,9,10,11).
What are the key properties of 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine?
6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 218.06 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromoethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21402743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).