9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one

C12H15F3N4O — CID 141206510

IUPAC9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]c(CCC(C)C(F)(F)F)nc21
InChIInChI=1S/C12H15F3N4O/c1-3-19-6-16-9-10(19)17-8(18-11(9)20)5-4-7(2)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,17,18,20)
InChIKeyXHZAUCUWMOTNCE-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.27
Rot. Bonds4

About 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one

9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one (PubChem CID 141206510) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one
PubChem CID141206510
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one
SMILESCCn1cnc2c(=O)[nH]c(CCC(C)C(F)(F)F)nc21
InChIInChI=1S/C12H15F3N4O/c1-3-19-6-16-9-10(19)17-8(18-11(9)20)5-4-7(2)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,17,18,20)
InChIKeyXHZAUCUWMOTNCE-UHFFFAOYSA-N
XLogP2.27
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one 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

9-(5',5'-Difluoro-5'-phosphonopentyl)guanine
CID 135460987
2,9-Diacetylguanine
CID 135433594
9-(4-(18F)Fluoro-3-(hydroxymethyl)butyl)guanine
CID 135398526
9-Ethylguanine
CID 135415584
9-(4-Fluoro-3-hydroxymethylbutyl)guanine
CID 135487454
(Difluoro-{(1R,2S)-2-[2-(6-oxo-1,6-dihydro-purin-9-yl)-ethyl]-cyclopropyl}-methyl)-phosphonic acid
CID 135499988
({(1R,2S)-2-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-yl)-ethyl]-cyclopropyl}-difluoro-methyl)-phosphonic acid
CID 136035259
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-9-propyl-3H-purin-6-one
CID 135415585
Pentylguanine
CID 135415587
7-Ethylguanine
CID 135448391
2-amino-9-[3-[3-(3-aminopropylamino)propylamino]propyl]-1H-purin-6-one
CID 136266906

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
The IUPAC name of 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one (CID 141206510) is 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one.
What is the SMILES notation for 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
The canonical SMILES for 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one is CCn1cnc2c(=O)[nH]c(CCC(C)C(F)(F)F)nc21.
What is the InChIKey of 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
The InChIKey is XHZAUCUWMOTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-3-19-6-16-9-10(19)17-8(18-11(9)20)5-4-7(2)12(13,14)15/h6-7H,3-5H2,1-2H3,(H,17,18,20).
What are the key properties of 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one has a molecular weight of 288.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one is sourced from PubChem (CID 141206510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).