1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

C16H13F3N4O4 — CID 162570462

IUPAC1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C(=O)c3cccc(OC(F)(F)F)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H13F3N4O4/c1-21-10-12(22(2)15(26)23(3)14(10)25)20-13(21)11(24)8-5-4-6-9(7-8)27-16(17,18)19/h4-7H,1-3H3
InChIKeyHVRDIKNYSNFYGE-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.10
Rot. Bonds3

About 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (PubChem CID 162570462) has the molecular formula C16H13F3N4O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
PubChem CID162570462
Molecular FormulaC16H13F3N4O4
Molecular Weight382.30 g/mol
Exact Mass382.09
IUPAC Name1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(C(=O)c3cccc(OC(F)(F)F)c3)n2C)n(C)c1=O
InChIInChI=1S/C16H13F3N4O4/c1-21-10-12(22(2)15(26)23(3)14(10)25)20-13(21)11(24)8-5-4-6-9(7-8)27-16(17,18)19/h4-7H,1-3H3
InChIKeyHVRDIKNYSNFYGE-UHFFFAOYSA-N
XLogP1.10
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione
CID 162567463
7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 148962319
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
(1-methylpyrazol-3-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 65195644
1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 90403709
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
1-(3-hydroxypropyl)-3-methyl-7-(2-methylpropyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90440947
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (CID 162570462) is 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is Cn1c(=O)c2c(nc(C(=O)c3cccc(OC(F)(F)F)c3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The InChIKey is HVRDIKNYSNFYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-21-10-12(22(2)15(26)23(3)14(10)25)20-13(21)11(24)8-5-4-6-9(7-8)27-16(17,18)19/h4-7H,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione has a molecular weight of 382.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is sourced from PubChem (CID 162570462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).