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

C17H23N5O — CID 169377769

IUPAC1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H23N5O/c1-11-6-7-13(12(2)23)14(10-11)22-16(19)20-15(18)21-17(22)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
InChIKeyUVAYBEIUCZBPSU-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.31
Rot. Bonds2

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

1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone (PubChem CID 169377769) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
PubChem CID169377769
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H23N5O/c1-11-6-7-13(12(2)23)14(10-11)22-16(19)20-15(18)21-17(22)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
InChIKeyUVAYBEIUCZBPSU-UHFFFAOYSA-N
XLogP2.31
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 169374360
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
CID 169374478
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243
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)-3-methylbenzoic acid
CID 169378317
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone?
The IUPAC name of 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone (CID 169377769) is 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone?
The canonical SMILES for 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone is CC(=O)c1ccc(C)cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone?
The InChIKey is UVAYBEIUCZBPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-6-7-13(12(2)23)14(10-11)22-16(19)20-15(18)21-17(22)8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone?
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone has a molecular weight of 313.41 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone is sourced from PubChem (CID 169377769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).