5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H30BrN5 — CID 169373945

IUPAC5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)c1cc(Br)cc(C(C)C)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C20H30BrN5/c1-12(2)15-10-14(21)11-16(13(3)4)17(15)26-19(23)24-18(22)25-20(26)8-6-5-7-9-20/h10-13H,5-9H2,1-4H3,(H4,22,23,24,25)
InChIKeyFCRWRENXXSAAOM-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.81
Rot. Bonds3

About 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373945) has the molecular formula C20H30BrN5 and a molecular weight of 420.40 g/mol. Its IUPAC name is 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373945
Molecular FormulaC20H30BrN5
Molecular Weight420.40 g/mol
Exact Mass419.17
IUPAC Name5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC(C)c1cc(Br)cc(C(C)C)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C20H30BrN5/c1-12(2)15-10-14(21)11-16(13(3)4)17(15)26-19(23)24-18(22)25-20(26)8-6-5-7-9-20/h10-13H,5-9H2,1-4H3,(H4,22,23,24,25)
InChIKeyFCRWRENXXSAAOM-UHFFFAOYSA-N
XLogP4.81
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373945) is 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)c1cc(Br)cc(C(C)C)c1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is FCRWRENXXSAAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN5/c1-12(2)15-10-14(21)11-16(13(3)4)17(15)26-19(23)24-18(22)25-20(26)8-6-5-7-9-20/h10-13H,5-9H2,1-4H3,(H4,22,23,24,25).
What are the key properties of 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 420.40 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).