5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C16H21Br2N5 — CID 169374409

IUPAC5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1c(Br)cc(Br)c(N2C(N)=NC(N)=NC23CCCCC3)c1C
InChIInChI=1S/C16H21Br2N5/c1-9-10(2)13(12(18)8-11(9)17)23-15(20)21-14(19)22-16(23)6-4-3-5-7-16/h8H,3-7H2,1-2H3,(H4,19,20,21,22)
InChIKeyRDUIUSFGUNROMA-UHFFFAOYSA-N
MW443.19 g/mol
LogP3.94
Rot. Bonds1

About 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374409) has the molecular formula C16H21Br2N5 and a molecular weight of 443.19 g/mol. Its IUPAC name is 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374409
Molecular FormulaC16H21Br2N5
Molecular Weight443.19 g/mol
Exact Mass441.02
IUPAC Name5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1c(Br)cc(Br)c(N2C(N)=NC(N)=NC23CCCCC3)c1C
InChIInChI=1S/C16H21Br2N5/c1-9-10(2)13(12(18)8-11(9)17)23-15(20)21-14(19)22-16(23)6-4-3-5-7-16/h8H,3-7H2,1-2H3,(H4,19,20,21,22)
InChIKeyRDUIUSFGUNROMA-UHFFFAOYSA-N
XLogP3.94
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.19
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374409) is 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1c(Br)cc(Br)c(N2C(N)=NC(N)=NC23CCCCC3)c1C.
What is the InChIKey of 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is RDUIUSFGUNROMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N5/c1-9-10(2)13(12(18)8-11(9)17)23-15(20)21-14(19)22-16(23)6-4-3-5-7-16/h8H,3-7H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 443.19 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).