1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one

C15H13F3N4O2 — CID 123840119

IUPAC1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one
SMILESCCCn1c(Oc2cccc(C(F)(F)F)c2)nc2nc[nH]c2c1=O
InChIInChI=1S/C15H13F3N4O2/c1-2-6-22-13(23)11-12(20-8-19-11)21-14(22)24-10-5-3-4-9(7-10)15(16,17)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKeyCOXWVVGCSXRUAP-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.34
Rot. Bonds4

About 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one

1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one (PubChem CID 123840119) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one.

Molecular Properties

Compound Name1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one
PubChem CID123840119
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one
SMILESCCCn1c(Oc2cccc(C(F)(F)F)c2)nc2nc[nH]c2c1=O
InChIInChI=1S/C15H13F3N4O2/c1-2-6-22-13(23)11-12(20-8-19-11)21-14(22)24-10-5-3-4-9(7-10)15(16,17)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKeyCOXWVVGCSXRUAP-UHFFFAOYSA-N
XLogP3.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-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

2-chloro-6-[3-(trifluoromethyl)phenoxy]-7H-purine
CID 104786953
8-cyclohexyl-1-propyl-2-[[3-(trifluoromethyl)phenyl]methoxy]-7H-purin-6-one
CID 67196355
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
CID 67617358
7-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403782
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
2-(3-fluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]non-6-enyl)-7H-purin-6-one
CID 70656837
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155517706
2-(3,4-difluorophenoxy)-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-6-one
CID 70655938
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
CID 117082638
2-hydroxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenoxy]-2H-purin-6-one
CID 123498630

Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one?
The IUPAC name of 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one (CID 123840119) is 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one.
What is the SMILES notation for 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one?
The canonical SMILES for 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one is CCCn1c(Oc2cccc(C(F)(F)F)c2)nc2nc[nH]c2c1=O.
What is the InChIKey of 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one?
The InChIKey is COXWVVGCSXRUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-2-6-22-13(23)11-12(20-8-19-11)21-14(22)24-10-5-3-4-9(7-10)15(16,17)18/h3-5,7-8H,2,6H2,1H3,(H,19,20).
What are the key properties of 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one?
1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one has a molecular weight of 338.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-[3-(trifluoromethyl)phenoxy]-7H-purin-6-one is sourced from PubChem (CID 123840119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).