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

C23H28N6O — CID 169374478

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)c1
InChIInChI=1S/C23H28N6O/c1-15-10-11-18(16(2)14-15)26-20(30)17-8-4-5-9-19(17)29-22(25)27-21(24)28-23(29)12-6-3-7-13-23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,26,30)(H4,24,25,27,28)
InChIKeyXHDYJXKXUAZBIZ-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.67
Rot. Bonds3

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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide (PubChem CID 169374478) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
PubChem CID169374478
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)c1
InChIInChI=1S/C23H28N6O/c1-15-10-11-18(16(2)14-15)26-20(30)17-8-4-5-9-19(17)29-22(25)27-21(24)28-23(29)12-6-3-7-13-23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,26,30)(H4,24,25,27,28)
InChIKeyXHDYJXKXUAZBIZ-UHFFFAOYSA-N
XLogP3.67
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide (CID 169374478) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)c1.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide?
The InChIKey is XHDYJXKXUAZBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15-10-11-18(16(2)14-15)26-20(30)17-8-4-5-9-19(17)29-22(25)27-21(24)28-23(29)12-6-3-7-13-23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,26,30)(H4,24,25,27,28).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide has a molecular weight of 404.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 169374478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).