4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile

C15H18N6 — CID 169373552

IUPAC4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
SMILESN#Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C15H18N6/c16-10-11-4-6-12(7-5-11)21-14(18)19-13(17)20-15(21)8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H4,17,18,19,20)
InChIKeyJHOPMKLTGROKBZ-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.67
Rot. Bonds1

About 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile (PubChem CID 169373552) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
PubChem CID169373552
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
SMILESN#Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C15H18N6/c16-10-11-4-6-12(7-5-11)21-14(18)19-13(17)20-15(21)8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H4,17,18,19,20)
InChIKeyJHOPMKLTGROKBZ-UHFFFAOYSA-N
XLogP1.67
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-(4-propoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377453
5-(4-carbazol-9-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374839
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
10-(4-ethoxyphenyl)-6,8,10-triazaspiro[4.5]deca-6,8-diene-7,9-diamine;hydrochloride
CID 126460073
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375513

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile?
The IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile (CID 169373552) is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile.
What is the SMILES notation for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile?
The canonical SMILES for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile is N#Cc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile?
The InChIKey is JHOPMKLTGROKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c16-10-11-4-6-12(7-5-11)21-14(18)19-13(17)20-15(21)8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H4,17,18,19,20).
What are the key properties of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile?
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile is sourced from PubChem (CID 169373552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).