2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one

C14H11F3N4O — CID 137254721

IUPAC2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one
SMILESCc1nc2nc(C)n(-c3cccc(C(F)(F)F)c3)c2c(=O)[nH]1
InChIInChI=1S/C14H11F3N4O/c1-7-18-12-11(13(22)19-7)21(8(2)20-12)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,18,19,22)
InChIKeyNRZDLXTVPXKPEC-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.74
Rot. Bonds1

About 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one

2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one (PubChem CID 137254721) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one.

Molecular Properties

Compound Name2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one
PubChem CID137254721
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one
SMILESCc1nc2nc(C)n(-c3cccc(C(F)(F)F)c3)c2c(=O)[nH]1
InChIInChI=1S/C14H11F3N4O/c1-7-18-12-11(13(22)19-7)21(8(2)20-12)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,18,19,22)
InChIKeyNRZDLXTVPXKPEC-UHFFFAOYSA-N
XLogP2.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1070659
5-bromo-6-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione
CID 158849124
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287
1-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidine-2,4-dione
CID 13282380
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 102201293
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331
2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
CID 67617358
8-chloro-1,3-dimethyl-7-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 57498908
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 51362120
7-chloro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 117206797

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one?
The IUPAC name of 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one (CID 137254721) is 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one.
What is the SMILES notation for 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one?
The canonical SMILES for 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one is Cc1nc2nc(C)n(-c3cccc(C(F)(F)F)c3)c2c(=O)[nH]1.
What is the InChIKey of 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one?
The InChIKey is NRZDLXTVPXKPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c1-7-18-12-11(13(22)19-7)21(8(2)20-12)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,18,19,22).
What are the key properties of 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one?
2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one has a molecular weight of 308.26 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-7-[3-(trifluoromethyl)phenyl]-1H-purin-6-one is sourced from PubChem (CID 137254721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).