5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C15H19Br2N5 — CID 169375803

IUPAC5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc(N2C(N)=NC(N)=NC23CCCCC3)c(Br)cc1Br
InChIInChI=1S/C15H19Br2N5/c1-9-7-12(11(17)8-10(9)16)22-14(19)20-13(18)21-15(22)5-3-2-4-6-15/h7-8H,2-6H2,1H3,(H4,18,19,20,21)
InChIKeyXCKJGAIYLZGAPY-UHFFFAOYSA-N
MW429.16 g/mol
LogP3.63
Rot. Bonds1

About 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375803) has the molecular formula C15H19Br2N5 and a molecular weight of 429.16 g/mol. Its IUPAC name is 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375803
Molecular FormulaC15H19Br2N5
Molecular Weight429.16 g/mol
Exact Mass427.00
IUPAC Name5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc(N2C(N)=NC(N)=NC23CCCCC3)c(Br)cc1Br
InChIInChI=1S/C15H19Br2N5/c1-9-7-12(11(17)8-10(9)16)22-14(19)20-13(18)21-15(22)5-3-2-4-6-15/h7-8H,2-6H2,1H3,(H4,18,19,20,21)
InChIKeyXCKJGAIYLZGAPY-UHFFFAOYSA-N
XLogP3.63
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.16
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375803) is 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1cc(N2C(N)=NC(N)=NC23CCCCC3)c(Br)cc1Br.
What is the InChIKey of 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is XCKJGAIYLZGAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N5/c1-9-7-12(11(17)8-10(9)16)22-14(19)20-13(18)21-15(22)5-3-2-4-6-15/h7-8H,2-6H2,1H3,(H4,18,19,20,21).
What are the key properties of 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 429.16 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).