5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H26N6O — CID 169375000

IUPAC5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccccc2OCCc2ccccn2)C(N)=N1
InChIInChI=1S/C21H26N6O/c22-19-25-20(23)27(21(26-19)12-5-1-6-13-21)17-9-2-3-10-18(17)28-15-11-16-8-4-7-14-24-16/h2-4,7-10,14H,1,5-6,11-13,15H2,(H4,22,23,25,26)
InChIKeyYPBRLVOLLACGHQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.81
Rot. Bonds5

About 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375000) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375000
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccccc2OCCc2ccccn2)C(N)=N1
InChIInChI=1S/C21H26N6O/c22-19-25-20(23)27(21(26-19)12-5-1-6-13-21)17-9-2-3-10-18(17)28-15-11-16-8-4-7-14-24-16/h2-4,7-10,14H,1,5-6,11-13,15H2,(H4,22,23,25,26)
InChIKeyYPBRLVOLLACGHQ-UHFFFAOYSA-N
XLogP2.81
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375000) is 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccccc2OCCc2ccccn2)C(N)=N1.
What is the InChIKey of 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is YPBRLVOLLACGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c22-19-25-20(23)27(21(26-19)12-5-1-6-13-21)17-9-2-3-10-18(17)28-15-11-16-8-4-7-14-24-16/h2-4,7-10,14H,1,5-6,11-13,15H2,(H4,22,23,25,26).
What are the key properties of 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 378.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-pyridin-2-ylethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).