9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one

C13H9F3N4O — CID 69439011

IUPAC9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C13H9F3N4O/c1-19-6-17-10-11(19)18-7-20(12(10)21)9-4-2-8(3-5-9)13(14,15)16/h2-7H,1H3
InChIKeySLJVWIGBYGRISF-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.14
Rot. Bonds1

About 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one

9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one (PubChem CID 69439011) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one.

Molecular Properties

Compound Name9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one
PubChem CID69439011
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(C(F)(F)F)cc3)cnc21
InChIInChI=1S/C13H9F3N4O/c1-19-6-17-10-11(19)18-7-20(12(10)21)9-4-2-8(3-5-9)13(14,15)16/h2-7H,1H3
InChIKeySLJVWIGBYGRISF-UHFFFAOYSA-N
XLogP2.14
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one?
The IUPAC name of 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one (CID 69439011) is 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one.
What is the SMILES notation for 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one?
The canonical SMILES for 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one is Cn1cnc2c(=O)n(-c3ccc(C(F)(F)F)cc3)cnc21.
What is the InChIKey of 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one?
The InChIKey is SLJVWIGBYGRISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-19-6-17-10-11(19)18-7-20(12(10)21)9-4-2-8(3-5-9)13(14,15)16/h2-7H,1H3.
What are the key properties of 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one?
9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one has a molecular weight of 294.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-[4-(trifluoromethyl)phenyl]purin-6-one is sourced from PubChem (CID 69439011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).