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

C15H11F3N4O4 — CID 162567463

IUPAC1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C(=O)c3cccc(OC(F)(F)F)c3)nc2n(C)c1=O
InChIInChI=1S/C15H11F3N4O4/c1-21-12-9(13(24)22(2)14(21)25)19-11(20-12)10(23)7-4-3-5-8(6-7)26-15(16,17)18/h3-6H,1-2H3,(H,19,20)
InChIKeyVXFAXOKOFVUGNY-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.09
Rot. Bonds3

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

1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione (PubChem CID 162567463) has the molecular formula C15H11F3N4O4 and a molecular weight of 368.27 g/mol. Its IUPAC name is 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione
PubChem CID162567463
Molecular FormulaC15H11F3N4O4
Molecular Weight368.27 g/mol
Exact Mass368.07
IUPAC Name1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C(=O)c3cccc(OC(F)(F)F)c3)nc2n(C)c1=O
InChIInChI=1S/C15H11F3N4O4/c1-21-12-9(13(24)22(2)14(21)25)19-11(20-12)10(23)7-4-3-5-8(6-7)26-15(16,17)18/h3-6H,1-2H3,(H,19,20)
InChIKeyVXFAXOKOFVUGNY-UHFFFAOYSA-N
XLogP1.09
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 162570462
ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
CID 90404078
(1-methylpyrazol-3-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 65195644
7-chloro-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
CID 148962319
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione (CID 162567463) is 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C(=O)c3cccc(OC(F)(F)F)c3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione?
The InChIKey is VXFAXOKOFVUGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O4/c1-21-12-9(13(24)22(2)14(21)25)19-11(20-12)10(23)7-4-3-5-8(6-7)26-15(16,17)18/h3-6H,1-2H3,(H,19,20).
What are the key properties of 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione has a molecular weight of 368.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[3-(trifluoromethoxy)benzoyl]-7H-purine-2,6-dione is sourced from PubChem (CID 162567463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).