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

C16H23N5O — CID 169375793

IUPAC4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
SMILESCc1c(O)ccc(N2C(N)=NC(N)=NC23CCCCC3)c1C
InChIInChI=1S/C16H23N5O/c1-10-11(2)13(22)7-6-12(10)21-15(18)19-14(17)20-16(21)8-4-3-5-9-16/h6-7,22H,3-5,8-9H2,1-2H3,(H4,17,18,19,20)
InChIKeyPCTOQAUPBZTWJM-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.12
Rot. Bonds1

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

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol (PubChem CID 169375793) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol.

Molecular Properties

Compound Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
PubChem CID169375793
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
SMILESCc1c(O)ccc(N2C(N)=NC(N)=NC23CCCCC3)c1C
InChIInChI=1S/C16H23N5O/c1-10-11(2)13(22)7-6-12(10)21-15(18)19-14(17)20-16(21)8-4-3-5-9-16/h6-7,22H,3-5,8-9H2,1-2H3,(H4,17,18,19,20)
InChIKeyPCTOQAUPBZTWJM-UHFFFAOYSA-N
XLogP2.12
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2,3-dimethylphenol?
The IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol (CID 169375793) is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol.
What is the SMILES notation for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol?
The canonical SMILES for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol is Cc1c(O)ccc(N2C(N)=NC(N)=NC23CCCCC3)c1C.
What is the InChIKey of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol?
The InChIKey is PCTOQAUPBZTWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-10-11(2)13(22)7-6-12(10)21-15(18)19-14(17)20-16(21)8-4-3-5-9-16/h6-7,22H,3-5,8-9H2,1-2H3,(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)-2,3-dimethylphenol?
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol has a molecular weight of 301.39 g/mol, XLogP of 2.12, 1 rotatable bonds, 3 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)-2,3-dimethylphenol is sourced from PubChem (CID 169375793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).